A Scrolling History of Computational Chemistry
Allen B. Richon
Molecular Solutions, Inc.
4411 Connecticut Avenue NW, STE 514
Washington, DC 20008-8677
http://www.netsci.org/Science/Compchem/feature17a.html
Published March, 2001
Introduction
While there were
several papers detailing the use of computers in chemistry during
the 1960s and 1970s, the first companies organized to address the
new areas of chemical databases and molecular modeling were
Molecular Design, Ltd. (1978) and Tripos Associates, Inc. (1979)
respectively. As the chart below demonstrates, the market grew and
evolved continuously since this period and currently is comprised
of approximately 20 companies (A horizontal scrolling history and a vertical scrolling history also are available).
There have been several individuals who have contributed to this history and who have corrected some of my mistakes. The author especially wishes to acknowledge Bruce Gelin and Phil Westmoreland for their contributions. If you have logos for any of the companies listed, especially those that were used in the company's early history, I would appreciate hearing from you!
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1925
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|
1. Publications
- Heisenberg publishes his first paper on quantum mechanics (Z. Phys., 1925, 33, 879).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| |
1926
|
|
1. Publications
- Schrödinger publishes his first paper on the theory of quantum mechanics (Ann. Phys., 1926, 79, 361).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| |
1931
|
|
1. Publications
- Pi electron theory postulated by Hückel (Z. Phys., 1931, 70, 204).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| |
1943
|
|
1. Publications
2. Software & Hardware
- The first computer, the ENIAC (Electronic Numberical Integrator and Computer) is built for the US Army Ordance Department.
3. Computational Chemistry Companies
4. Summary
| |
1946
|
|
1. Publications
- Westheimer reports the calculation of racemization ratios for ortho-bibromobiphenyls (J. Chem. Phys., 1946, 14, 733).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| |
1950
|
|
1. Publications
- Roothaan publishes the description of the linear combination of atomic orbitals -molecular orbital - self consistent field (LCAO-MO-SCF) method.
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| |
1951
|
|
1. Publications
2. Software & Hardware
- The first UNIVAC (Universal Automatic Computer) is delivered to the Census Bureau
3. Computational Chemistry Companies
4. Summary
| |
1953
|
|
1. Publications
- Details of the Pariser - Pople - Parr theory are published (J. Chem. Phys., 1953, 21, 466; J. Chem. Phys., 1953, 21 767).
- Metropolis and co-workers describe the application of the Monte Carlo method of simulation to physical chemistry problems (J. Chem. Phys., 1953, 1087, 21).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| |
1955
|
|
1. Publications
- Scherr reports the first ab initio calculation for a large system, N2.
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| |
1957
|
|
1. Publications
- Pople publishes details on the application of self-consistent molecular orbital
methods to pi electrons (J. Phys. Chem., 1957, 61, 6).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| |
1958
|
|
1. Publications
2. Software & Hardware
- The first integrated circuit board is constructed by Jack Kilby at Texas Instruments.
- The Advanced Research Projects Agency (ARPA) is formed.
3. Computational Chemistry Companies
4. Summary
| |
1961
|
|
1. Publications
- Hendrickson publishes the results of calculations of relative conformational stabilities of cyclohexane (J. Amer. Chem. Soc., 1961, 83, 5537).
- Leonard Kleinrock (MIT) publishes the first paper on packet switching.
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| |
1963
|
|
1. Publications
2. Software & Hardware
- Quantum Chemistry Program
Exchange (QCPE) formed at Indiana University to distribute
quantum chemistry codes.
3. Computational Chemistry Companies
4. Summary
| |
1964
|
|
1. Publications
- Hansch and Fujita describe a new approach to analyzing drug actions: QSAR, a quantitative structure activity relationship (Hansch, C and Fujita, T., J. Amer. Chem. Soc., 1964, 86, 1616)
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| |
1965
|
|
1. Publications
- Pople, et. al. publish the CNDO method (Pople, J.A.; Santry,
D.P.; Segal, G.A.; J. Chem. Phys., 1965,
43: S129).
- The Morgan algorithm is published (Morgan, H.L., "The
Generation of Unique Machine Description for Chemical Structures -
A Technique Developed at Chemical Abstracts Services", J. Chem.
Doc., 1965, 5, 107-113)
2. Software & Hardware
- The ORTEP program is announced (Johnson, C.; ORNL-3794,
1965, UC-4 Chemistry. Oak Ridge, Tennessee).
- The Chemical Information Program, designed to build a chemical
registration and storage system, was initiated at Chemical Abstracts
Service.
3. Computational Chemistry Companies
4. Summary
| |
1966
|
|
1. Publications
- Cyrus Levinthal, et. al. publish paper on the use of molecular
graphics and computer simulation (Levinthal, C.; Scientific
American, 1966, 214: 42).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| |
1967
|
|
1. Publications
- The first paper proposing ARPANET is published by Larry Roberts
at the DOD's Advanced Research Projects Agency (ARPA)
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| |
1969
|
|
1. Publications
- E.J. Corey and Todd Wipke publish details for the
Computer-Assisted Organic Synthesis Planning (CASP) program (Corey,
E.J.; Wipke, W.T.; Science, 1969, 166:
178).
- Levitt and Lifson report the use of force fields to refine protein conformations derived from experimental data (Michael Levitt and Shneior Lifson; J. Mol. Biol., 1969, 46, 269-279).
2. Software & Hardware
- The ARPANET is created by linking computers at Stanford, UCLA, UCSB and Utah.
-
Ken Thompson, Dennis Ritchie and Joseph Ossanna develop a new operating system, UNIX, for the DEC PDP-7.
- Dennis Ritchie and Brian Kernighan create c at Bell Labs.
3. Computational Chemistry Companies
4. Summary
| |
1970
|
|
1. Publications
- Warshel and Lifson publish a description of the Consistent
Force Field (Warshal, A.; Lifson, S.; J. Chem. Phys.,
1970, 53: 582-594).
2. Software & Hardware
- Boeing announces the maiden voyage of the 747
3. Computational Chemistry Companies
4. Summary
| |
1971
|
|
1. Publications
- Hendrickson describes a computer assisted synthesis program
(Hendrickson, J.B., J. Amer. Chem. Soc., 1971,
93, 6847).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| |
1972
|
|
1. Publications
- Garland Marshall, et. al. publish a description of the MMS-X
program (Marshall, G.R.; Beitch, J.; Ellis, R.A.; Fritsch, J.M.;
Diabetes, 1972, 21, Suppl. 2: 506).
- The Cambridge Bibliographic file is described (Kennard, O.;
Watson, D.G.; Town, W.G.; J. Chem. Doc., 1972,
12: 234-6).
2. Software & Hardware
- Ray Tomlinson releases details about a new computer program that can send and receive personalized messages. Electronic mail is born!
3. Computational Chemistry Companies
4. Summary
| |
1973
|
|
1. Publications
- The Brookhaven Protein Data Bank is announced (Acta. Cryst.
B, 1973, 29: 1746).
- N.L. Allinger describes the modeling of hydrocarbons with a new
force field, MM1 (Allinger, N.L.; Sprague, J.T.; J. Amer. Chem.
Soc., 1973, 95: 3893).
2. Software & Hardware
- Robert Metcalfe receives his Ph.D. from Harvard University. His
thesis describes Ethernet.
3. Computational Chemistry Companies
4. Summary
| |
1974
|
|
1. Publications
- Robert Langridge, et. al. publish paper on the use of computer
graphics to visualize 3-D chemical structures (Langridge, R.;
Fed. Proc. Fed. Am. Soc. Exp. Biol., 1974,
33: 2332).
-
Wipke and Dyott describe SEMA, the Stereochemically Extended
Morgan Algorithm (Wipke, W.T.; Dyott, T.M.; J. Amer. Chem.
Soc., 1974, 96: 4834).
2. Software & Hardware
- Vint Cerf and Robert Kahn develop the concept of connecting
networks of computers into an "internet" and develop the
Transmission Control Protocol (TCP).
3. Computational Chemistry Companies
4. Summary
| |
1975
|
|
1. Publications
- Olga Kennard, et. al. publish a description of the Cambridge
Crystallographic Data Centre (Chem. Britain,
1975, 213-216).
- Harold Scheraga, et. al. publish a description of the ECEPP
program (Momany, F.; McGuire, R; Burgess, A; Scheraga, H.; J.
Phys. Chem., 1975, 79: 2361) and make the
program available through QCPE (The Quantum Chemistry Program
Exchange).
- The CONGEN program for automated structure generation is
described (Carhart, R.E., Smith, D.H., Brown, H., Djerassi, C.,
J. Amer. Chem. Soc., 1975, 97, 5755).
2. Software & Hardware
- Microsoft is founded by Bill Gates and Paul Allen.
3. Computational Chemistry Companies
4. Summary
| |
1976
|
|
1. Publications
- N.L. Allinger, et. al. release the MM1 program through QCPE
(Allinger, N.L.; Quantum Chemistry Program Exchange,
1976, 318).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| |
1977
|
|
1. Publications
- N.L. Allinger, et. al. publish a description of the MM2 program
(Allinger, N.L.; J. Amer. Chem. Soc.,
1977, 99: 8127).
- Crippen reports the use of distance geometry for calculating
conformations (Crippen, G.M.; J. Comp. Phys., 1977,
24: 96-107).
- Dewar, et. al. publish details of the MNDO method (Dewar,
M.J.S.; Thiel, W.; J. Amer. Chem. Soc., 1977,
99: 4899).
- Anthony Hopfinger, et. al. publish a description of the CAMSEQ
program, the precursor to Chemlab (Potenzone, R. Jr.; Cavicchi, E.;
Weintraub, H.J.R.; Hopfinger, A.J.; J. Comput. Chem.,
1977, 1: 187).
- Martin Karplus, et. al. publish the first molecular dynamics
study of a protein (McCammon, J.A.; Gelin, B.R.; Karplus, M.;
Nature, 1977 267: 585-590).
- The full description of the Brookhaven PDB is published
(Bernstein, F.C.; Koetzle, T.F.; Williams, G.J.B.; Meyer, E.F.;
Brice, M.D.; Rodgers, J.R.; Kennard, O.; Shimanouchi, T.; Tasumi,
M.J.; J. Mol. Biol., 1977, 112: 535).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| |
1978
|
|
1. Publications
- T. Alwyn Jones, et. al. describe the FRODO program (Jones,
T.A.; J. Appl. Crystallogr., 1978, 11:
268).
- David Pensak, et. al. describe the TRIBBLE program which uses
the E&S Multi-Picture System (MPS) for graphics display (Eaton,
D.F.; Pensak, D.A.; J. Amer. Chem. Soc., 1978,
100: 7428-7429).
2. Software & Hardware
- Digital Equipment Corporation introduces the VAX 11/780.
- National Resource for Computation in Chemistry (NRCC) established at Lawrence Berkeley National Laboratory, led by Bill Lester
3. Computational Chemistry Companies
- Health Designs, Inc.
founded in New York by Kurt Enslein. Primary Product: TOPKAT
(toxicology prediction)
-
 |
Molecular Design Ltd.
founded in California by Stuart Marson and Todd Wipke. Primary
product: MACCS (chemical databases) which runs on the Prime
computer and an IMLAC graphics system. |
4. Summary
- Companies created during the year: 2
- Companies merged/acquired during the year: 0
- Total number of companies in the industry group: 2
| |
1979
|
|
1. Publications
- A description of the NIH Prophet system is published (Rohrer,
D.C.; Fullerton, D.S.; Yoshioka, K.; "Computer-Assisted Drug
Design", ACS Symposium Series, 1979, 112:
259-279).
- Gordon Crippen, et. al. detail distance geometry methods for
protein structure calculations (Kuntz, I.D.; Crippen, G.M.;
Kollman, P.A.; Biopolymers, 1979, 18: 939
and Havel, T.F.; Crippen, G.M.; Kuntz, I.D.; Biopolymers,
1979, 18: 73 and Crippen, G.M.; J. Med.
Chem., 1979, 22: 988).
- Lifson and Hagler publish work on a deriving force fields and
energy functions to simulate "simple systems" (Lifson, S.; Hagler,
A.T.; Dauber, P.; J. Amer. Chem. Soc., 1979,
101: 5111-5121).
- Martin Karplus, et. al. describe a new force field for proteins
(Gelin, B.R.; Karplus, M.; Biochemistry, 1979,
18: 1256).
- Marshall, et. al. describe the Active Analog Approach (Marshall,
G.R.; Barry, C.D.; Bosshard, H.E.; Dammkoehler, R.A.; Dunn, D.A.;
in Computer-Assisted Drug Design. E.C. Olson and R.E.
Christofferson, Eds. American Chemical Society Symposium, Vol. 112,
Amercian Chemical Society, Washington, DC, 1979, 205-226).
2. Software & Hardware
3. Computational Chemistry Companies
-
 |
Tripos Associates,
Inc. founded in Missouri by Garland Marshall. Primary product:
SYBYL which ran on a Gould SEL computer system (molecular modeling,
drug design). |
4. Summary
- Companies created during the year: 1
- Companies merged/acquired during the year: 0
- Total number of companies in the industry group: 3
| |
1980
|
|
1. Publications
- MM2/MMP2 with the 1977 force field submitted to QCPE by N.L.
Allinger (Quantum Chemistry Program Exchange, 1980, QCPE
Program No. 395).
- Thomas Dyott, et. al. describe the MOLY program (Dyott, T.M.;
Stuper, A.J.; Zander, G.S.; J. Chem. Inf. Comput. Sci.,
1980, 20: 28-35).
- The Merck MMS is described (Gund, P.; Andose, J.D.; Rhodes,
J.B.; Smith, G.M.; Science, 1980, 208:
1425-1431).
- Wüthrich et. al. publish paper detailing the use of
multi-dimensional NMR for protein structure determination (Kumar,
A.; Ernst, R.R.; Wüthrich, K.; Biochem. Biophys. Res.
Comm., 1980, 95: 1).
- The first issue of the Journal of Computational Chemistry is published.
2. Software & Hardware
-
General Atomic and Molecular Electronic Structure System
(GAMESS) developed at NRCC by Michel Dupuis and co-workers.
3. Computational Chemistry Companies
- IntelliGenetics founded
in California. Primary product: IntelliGenetics Suite (DNA and
protein sequence analysis).
4. Summary
- Companies created during the year: 1
- Companies merged/acquired during the year: 0
- Total number of companies in the industry group: 4
| |
1981
|
|
1. Publications
- Peter Kollman, et. al. publish preliminary description of the
AMBER force field for protein/DNA calculations. (Weiner, P.K.;
Kollman, P.A.; J. Comp. Chem., 1981,
2: 287-303).
- Robert Langridge, et. al. publish description of the MIDAS
program (Langridge, R.; Ferrin, T.; Kuntz, I.D.; Connolly, M.L.;
Science, 1981, 221, 661).
2. Software & Hardware
- IBM introduces its Personal Computer to the market.
3. Computational Chemistry Companies
4. Summary
- Companies created during the year: 0
- Companies merged/acquired during the year: 0
- Total number of companies in the industry group: 4
| |
1982
|
|
1. Publications
- An algorithm for docking small molecules to receptors (later to become the DOCK program) is published by Irwin Kuntz and colleagues (Kuntz, I.D.; Blaney, J.M.; Oatley, S.J.; Langridge, R.; Ferrin, T.E.; J. Mol. Biol., 1982, 161, 269).
2. Software & Hardware
3. Computational Chemistry Companies
-
 |
Genetics Computer Group
(GCG) created as a part of the University of Wisconsin
Biotechnology Center. Primary product: The Wisconsin Suite
(molecular biology tools). |
- Hare Research founded in
Washington by Dennis Hare. Primary product: FELIX and DSPACE (NMR
structure refinement).
4. Summary
- Companies created during the year: 2
- Companies merged/acquired during the year: 0
- Total number of companies in the industry group: 6
| |
1983
|
|
1. Publications
- Martin Karplus, et. al. publish description of the CHARMM
program (Brooks, B.R.; Bruccoleri, R.E.; Olafson, B.D.; States,
D.J., Swaminathan, S. and Karplus, M.; J. Comp. Chem.,
1983, 4: 187-217).
- Michael Connolly publishes description of a program to calculate
and display the solvent-accessible surfaces of proteins and nucleic
acids (Connolly, Michael L.; Science, 1983,
221: 709-713 and Connolly, M.L.; J. Appl.
Crystallogr., 1983, 16: 548).
- W. F. van Gunsteren, et. al. publish description of molecular
dynamics of proteins using GROMOS program (van Gunsteren, W.F.;
Berendsen, H.J.C.; Hermans, J.; Hol, W.G.J.; Postma, J.P.M.;
Proc. Natl. Acad. Sci., 1983, 80:
4315).
2. Software & Hardware
- The Compact Disk (CD) is launched.
3. Computational Chemistry Companies
-
 |
Chemical Design Ltd.
founded in Oxford, UK by Keith Davies. Primary product: Chem-X
(molecular modeling, drug design). |
-
 |
Hypercube Inc. founded
in Waterloo, Canada by Neil Ostlund. Primary product: HyperChem
(PC-based molecular modeling). |
- New Methods Research Inc.
(NMRi) founded in New York by George Levy. Primary product:
NMR-1 (NMR spectroscopy acquisition and analysis).
4. Summary
- Companies created during the year: 3
- Companies merged/acquired during the year: 0
- Total number of companies in the industry group: 9
| |
1984
|
|
1. Publications
- Peter Kollman, et. al. publish description of the AMBER program
(Weiner, S.J.; Kollman, P.A.; Case, D.A.; Singh, U.C.; Ghio, C.;
Alagona, G; Profeta, S.; Weiner, P; J. Amer. Chem. Soc.,
1984, 106: 765-784).
- Svante Wold publishes the details of Partial Least Squares (PLS), a new method of data analysis which facilitates the derivation of linear equations from data tables that have more columns than rows (Wold, S., Ruhe, A., Wold, H., and Dunn, W.J. III; SIAM J. Sci. Stat. Comput., 1984, 5, 735).
2. Software & Hardware
- Jon Postel's Domain Name System (DNS) is placed on-line.
- The Macintosh is announced.
3. Computational Chemistry Companies
- BioDesign, Inc. founded
in California by Barry Olafson, Stephen Mayo, and William Goddard.
Primary product: BioGraf (molecular modeling, protein design).
-
 |
Biosym Technologies
founded in California by Arnold Hagler and Donald MacKay. Primary
product: Insight/Discover (molecular modeling, protein design). |
- Evans & Sutherland Computer Corporation establish the
Molecular Sciences Group and obtain MOGLI from Shell Research.
-
 |
Polygen Corporation
founded in Massachusetts by Frank Momany, Jeffrey Wales, Jean-Loup
Fayolle, and Andy Ferrara. Primary product: QUANTA/CHARMm
(molecular modeling, protein design). |
4. Summary
- Companies created during the year: 4
- Companies merged/acquired during the year: 0
- Total number of companies in the industry group: 13
| |
1985
|
|
1. Publications
- Peter Goodford publishes a paper detailing the use of probe-interaction grids for SAR studies on fields derived from 3D geometries (Goodford, P.J.; J. Med. Chem., 1985, 28, 849).
2. Software & Hardware
3. Computational Chemistry Companies
- ORAC Ltd. founded in the UK by Glen Hopkinson. Primary product:
ORAC/OSAC (chemical and reaction databases).
-
 |
Serena Software
founded in Indiana by Kevin Gilbert. Primary product: PCModel/GMMX
(molecular modeling). |
4. Summary
- Companies created during the year: 2
- Companies merged/acquired during the year: 0
- Total number of companies in the industry group: 15
| |
1986
|
|
1. Publications
- The first presentation of CONCORD made at the 1986 ACS Meeting
in Anaheim (Rusinko, A. III; Skell, J.M.; Balducci, R.; Pearlman,
R.S.; "CONCORD: Rapid Generation of High Quality Approximate
3-Dimensional Molecular Coordinates", Abstracts of the 192nd
American Chemical Society Meeting, Anaheim, CA, 1986).
2. Software & Hardware
- NSFnet debuts
3. Computational Chemistry Companies
- Amoco Technology Corporation acquires IntelliGenetics.
- Biosym Technologies announces the first computational chemistry
consortium to derive potential energy functions.
-
 |
CAChe Scientific founded
in Oregon by George Fabel and George Purvis as a subsidiary of
Tektronix. Primary product: CAChe (Macintosh-based molecular
modeling). |
-
 |
Cambridge Scientific
Computing founded in Massachusetts by Stewart and Michael
Rubenstein. Primary product: ChemDraw (Macintosh-based chemical
structure drawing and molecular modeling). |
- Columbia University
releases first version of Clark Still's MacroModel program.
4. Summary
- Companies created during the year: 3
- Companies merged/acquired during the year: 1
- Total number of companies in the industry group: 18
| |
1987
|
|
1. Publications
- Robert Pearlman publishes the first description of CONCORD
("Rapid Generation of High Quality Approximate 3D Molecular
Structures", Pearlman, R.S.; Chemical Design and Automation
News, 1987, 2: 1,5-7).
- The Journal of Computer-Aided Molecular Design is published.
2. Software & Hardware
-
The manual for the THOR, GENIE, and MERLIN software from the Pomona MedChem project are described (Weininger, D., Weininger, A., and Leo, A.J., MedChem Software Manual, Release 3.53, Medicinal Chemistry Project, Pomona College, Claremont, CA, 1987).
- Larry Wall releases a new programming language, the Practical Extraction and Report Language (Perl).
3. Computational Chemistry Companies
- Biostructure SA founded in France by Jean-Marie Lehn, Bernard
Roques, Dino Moras, Pierre Oudet, and Gerard Bricogne. Primary
product: BioGromos/BioExplore (molecular modeling, protein
design).
-
- First commercial release of CONCORD
- Evans & Sutherland Computer Corporation acquires Tripos Associates, Inc.
-
 |
Gaussian, Inc. founded
in Pennsylvania by John Pople to be sole distributor for the
Gaussian program. |
- Health Designs Inc. releases the first version of TOPKAT.
- Maxwell Communications Corporation acquires Molecular Design Ltd.
- Proteus Molecular Design LTD founded in Cheshire, UK by Kevin
Gilmore, John Pool, and Barry Robson.
4. Summary
- Companies created during the year: 4
- Companies merged/acquired during the year: 2
- Total number of companies in the industry group: 20
| |
1988
|
|
1. Publications
2. Software & Hardware
- A new program, an Internet computer virus designed by a
student, infects 6,000 military computers in the US.
- Richard Cramer publishes the first description of CoMFA, a QSAR technique that explicitly incorporates 3D geometries (Richard D. Cramer, III, David E. Patterson, and Jeffrey D. Bunce, J. Amer. Chem. Soc., 1988, 110, 5959-5967).
3. Computational Chemistry Companies
4. Summary
| |
1989
|
|
1. Publications
- Allinger et. al, publish the first descriptions of the MM3
program (Allinger, N.L.; Yuh, Y.H.; Lii, J.-H.; J. Am. Chem.
Soc., 1989, 111: 8551, 8566, 8576).
2. Software & Hardware
3. Computational Chemistry Companies
- BioCAD Corporation
founded in California by Terry Smith, Michael Jacobi, and Steve
Teig. Primary product: Catalyst (2D and 3D chemical database).
- Cambridge Molecular
Design founded in Cambridge, UK by Patrick Coulter. Primary
product: Cerius family of products (molecular modeling, materials
design).
- GCG becomes a private company.
-
 |
Oxford Molecular Group, Ltd.
(OMG) founded in Oxford, UK by Anthony Marchington, David
Ricketts, James Hiddleston, Anthony Rees, and W. Graham Richards.
Primary products: Anaconda, Asp, Cameleon and others (molecular
modeling, drug design, protein design). |
- Polygen announces investment position by IBM.
4. Summary
- Companies created during the year: 3
- Companies merged/acquired during the year: 0
- Total number of companies in the industry group: 23
| |
1990
|
|
1. Publications
- Clark Still, et. al. publish the description of MacroModel
(Mohamadi, F; Richards, N.G.J.; Guida, W.C.; Liskamp, R; Lipton,
M.; Caufield, C.; Chang, G.; Hendrickson, T. and Still, W.C.;
J. Comp. Chem., 1990, 11:
440-467).
- The first volume of Reviews in Computational Chemistry is published.
2. Software & Hardware
3. Computational Chemistry Companies
-
 |
Molecular Applications
Group founded in California by Michael Levitt and Chris Lee.
Primary product: Look, SegMod (molecular modeling, protein
design). |
-
 |
Schrödinger, Inc.
founded in California by Richard A. Friesner and William Goddard.
Primary product: PS-GVB (ab initio quantum mechanics). |
4. Summary
- Companies created during the year: 2
- Companies merged/acquired during the year: 0
- Total number of companies in the industry group: 25
| |
1991
|
|
1. Publications
2. Software & Hardware
- The research institute in Geneva (CERN) announces creation of
the protocols which make-up the World Wide Web.
- The Gopher program is released by the University of Minnesota
3. Computational Chemistry Companies
-
 |
BioDesign changes name to Molecular Simulations Inc. (MSI). |
- Cray Research announces UniChem.
- MSI acquires Cambridge Molecular Design.
- MSI and Polygen Corporation merge to form a new company, MSI,
with headquarters in Massachusetts and Pasadena.
- Wavefunction, Inc.
founded in California by Warren Hehre. Primary product: Spartan (ab
initio quantum mechanics).
4. Summary
- Companies created during the year: 2
- Companies merged/acquired during the year: 2
- Total number of companies in the industry group: 25
| |
1992
|
|
1. Publications
-
 |
Bruce Gelin publishes the first edition of MMCC Results, a survey of the computational chemistry literature. The issue surveys 30 journals that report studies in the field. |
2. Software & Hardware
3. Computational Chemistry Companies
-
 |
Synopsys founded in England by Glen A. Hopkinson, Keith Harrington, and Paul Hoyle. Primary product: The Accord series of chemical information tools. |
- Autodesk, Inc. licenses exclusive rights to Hypercube's products.
- Biosym Technologies acquires Hare Research.
- Corning, Inc. acquires Biosym Technologies.
- Evans & Sutherland acquires NMRi.
- Maxwell Communication acquires ORAC Ltd. and merges them with MDL.
-
 |
Semichem, Inc. founded
in Kansas by Andrew Holder. Primary product: AMPAC (semiempirical
quantum mechanics). |
4. Summary
- Companies created during the year: 2
- Companies merged/acquired during the year: 3
- Total number of companies in the industry group: 24
| |
1993
|
|
1. Publications
2. Software & Hardware
-
The Supercomputing Institute (NCSA) at the University of
Illinois releases Mosaic.
3. Computational Chemistry Companies
- MicroSimulations Inc.
founded in New Jersey by Weili Cui. Primary product: AccuModel and
PowerFit (Windows- and Macintosh-based molecular modeling).
- Beilstein created as a sales and marketing group for the Beilstein Institute.
-
 |
Q-Chem, Inc founded in Pittsburg,
PA by Carlos Gonzalez, Peter Gill and Benny Johnson. |
- MDL files Initial Public Offering as MDL Information Systems,Inc.
- Oxford Molecular Group acquires Biostructure SA.
4. Summary
- Companies created during the year: 3
- Companies merged/acquired during the year: 1
- Total number of companies in the industry group: 26
| |
1994
|
 |
1. Publications
2. Software & Hardware
- Netscape Communications Corporation founded and releases Navigator.
3. Computational Chemistry Companies
- Autodesk, Inc. returns exclusive rights for HyperChem to Hypercube, Inc.
-
 |
Interactive
Simulations founded in San Diego, California by Mark Surles.
Primary product: Sculpt (molecular modeling, drug design, protein
design). |
- Joseph Votano establishes ChemSoft, a computer consulting firm
in Lexington, MA. The company becomes SciVision, a Windows-based
chemistry software company.
- MDL acquires Occupational Health Services.
- MSI acquires BioCAD Corporation.
- Oxford Molecular Group announces exclusive representation for AMBER.
- Oxford Molecular Group acquires IntelliGenetics.
- Oxford Molecular Group releases Initial Public Offering on the London Stock Exchange.
-
 |
Tripos Associates, Inc. spun-off by E & S as a publicly traded
company, Tripos, Inc. |
4. Summary
- Companies created during the year: 2
- Companies merged/acquired during the year: 2
- Total number of companies in the industry group: 26
| |
1995
|
|
1. Publications
2. Software & Hardware
- NSFnet is retired. Several private companies assume
responsibility for the network backbones in the US. Universities
announce creation of vBNS.
- Sun launches java. Netscape and Sun release JavaScript
- Microsoft releases Internet Explorer.
3. Computational Chemistry Companies
-
 |
Cambridge Scientific Computing changes name to CambridgeSoft Corporation. |
-
 |
Corning merges Biosym with MSI to form an independent company,
MSI, with headquarters in California. |
-
 |
MolSoft LLC is founded in New Jersey. |
- Oxford Molecular Group acquires CAChe Scientific.
- Oxford Molecular group acquires the RS3 product from PSI.
4. Summary
- Companies created during the year: 1
- Companies merged/acquired during the year: 2
- Total number of companies in the industry group: 25
| |
1996
|
|
1. Publications
- N.L. Allinger et. al. publish first description of MM4
(Allinger, N.L.; Chen, K.S.; Lii, J.H.; Nevins, N.; J. Comp.
Chem., 1996, 17: 642, 669, 695,
730).
2. Software & Hardware
3. Computational Chemistry Companies
-
 |
Chemical Computing Group founded in Quebec, Canada. Primary products Molecular Operating Environment (MOE) and Scientific Vector Language (SVL). |
- Oxford Molecular Group acquires the MacVector product from Eastman Kodak.
- Oxford Molecular Group acquires the Unichem product from Cray Research.
- Oxford Molecular Group acquires Health Designs, Inc.
-
 |
Spotfire founded in Sweden by Chris Ahlberg. Primary product is Spotfire Pro, a data visualization program. |
4. Summary
- Number of companies created during the year: 1
- Number of companies merged/acquired during the year: 2
- Total number of companies in the industry group: 24
| |
1997
|
|
1. Publications
2. Software & Hardware
3. Computational Chemistry Companies
- MDL Information Systems, Inc. agrees to be acquired by
Reed-Elsevier publishers.
- Hypercube, Inc. relocates to Gainesville Florida.
- Molecular Simulations files registration statement with the SEC to offer stock.
-
 |
OpenEye Scientific Software founded in Santa Fe, New Mexico by Anthony Nicholls. Primary products are dedicated to the analysis of large chemical databases. |
- Oxford Molecular Group acquires the Genetics Computer Group and MLR Automation
-
- Columbus Molecular Software founded in Columbus, Ohio by Paul
Blower, Glenn Myatt, and Wayne Johnson. Primary product is
LeadScope, a structure-based data mining program.
- Camitro founded in Menlo Park, CA. Primary products are focused on computational ADME and Toxicity models.
-
 |
Partek Inc. is formed in St. Louis, Missouri by Tom Downey. Primary product is Partek Pro, a data visualization and analysis program. |
4. Summary
- Number of companies created during the year: 5
- Number of companies merged/acquired during the year: 2
- Total number of companies in the industry group: 27
| |
1998
|
|
1. Publications
2. Software & Hardware
3. Computational Chemistry Companies
- Molecular Simulations purchased by Pharmacopeia
- Oxford Molecular Group acquires Chemical Design Ltd.
- MicroSimulations acquired by orCAD
- MacroModel (Columbia University) and Schrödinger merge
-
 |
BioReason is formed in Santa Fe, New Mexico by Susan Bassett, John Elling, and Tony Rippo. The primary products are dedicated to data mining and activity prediction models. |
4. Summary
- Number of companies created during the year: 1
- Number of companies merged/acquired during the year: 4
- Total number of companies in the industry group: 24
| |
1999
|
|
1. Publications
2. Software & Hardware
- The Napster file sharing system appears on the internet.
3. Computational Chemistry Companies
- Interactive Simulations acquired by Reed-Elsevier publishers.
-
 |
COSMOlogic GmbH & CoKG, spun off from Bayer by Andreas Klamt. COSMOlogic offers computational chemistry software and services for the thermodynamics of liquids. |
-
Materials Design s.a.r.l., in France and its sister company SciCo Inc. in California started by Erich Wimmer
- Molecular Applications Group sells its assets to Celera.
-
 |
Scitegic formed in San Diego, CA by Matthew Hahn and David Rogers |
4. Summary
- Number of companies created during the year: 3
- Number of companies merged/acquired during the year: 2
- Total number of companies in the industry group: 25
| |
2000
|
|
1. Publications
2. Software & Hardware
3. Computational Chemistry Companies
- Columbus Molecular Software changes its name to LeadScope
- Synopsys Scientific Systems purchased by Pharmacopeia
- Oxford Molecular Group purchased by Pharmacopeia
- Afferent Systems purchased by MDL Information Systems
4. Summary
- Number of companies created during the year: 0
- Number of companies merged/acquired during the year: 2
- Total number of companies in the industry group: 23
| |
2001
|
|
1. Publications
2. Software & Hardware
3. Computational Chemistry Companies
- Camitro purchased by ArQule
- Trega Biosciences purchased by Lion Biosciences
-
 |
Pharmacopeia combines Molecular Simulations, Synopsys Scientific Systems, and Oxford Molecular Group into a new subsidiary, Accelrys |
4. Summary
- Number of companies created during the year: 0
- Number of companies merged/acquired during the year: 2
- Total number of companies in the industry group: 21
Select a location to obtain a history of the computational
chemistry companies in this area
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