Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Computer-aided molecular

R.A. Lewis, S.D. Pickett, D.E. Qark. Computer-aided molecular diversity analysis and combinatorial library design, in Reviews in Computational Chemistry, Vol. 16, K.B. Opkowitz, D.B. Boyd (Eds.). Wiley-VCH, New York. 2000. pp. 8-51. [Pg.164]

Stewart, J.J.P. MOPAC A Sem iem pirical Molecular Orbital Program../. Computer-Aided Molecular Design 4 1-105, 1990. [Pg.4]

Schaeffer H F III (Editor) 1977. Applications of Electronic Structure Theory. New York, Plenum Press. Schaeffer H F III (Editor) 1977. Methods of Electronic Structure Theory. New York, Plenum Press. Stei. art J J P 1990. MOP AC A Semi-Empirical Molecular Orbital Program. Journal of Computer-Aided Molecular Design 4 1-45. [Pg.125]

J G 1994. Extended Electron Distributions Applied to the Molecular Mechanics of Some termolecular Interactions. Journal of Computer-Aided Molecular Design 8 653-668. el A and M Karplus 1972. Calculation of Ground and Excited State Potential Surfaces of anjugated Molecules. 1. Formulation and Parameterisation. Journal of the American Chemical Society 1 5612-5622. [Pg.270]

I J, J C Cole, J P M Lommerse, R S Rowland, R Taylor and M L Verdonk 1997. Isostar A Libraij )f Information about Nonbonded Interactions. Journal of Computer-Aided Molecular Design 11 525-531. g G, W C Guida and W C Still 1989. An Internal Coordinate Monte Carlo Method for Searching lonformational Space. Journal of the American Chemical Scociety 111 4379-4386. leld C and A J Collins 1980. Introduction to Multivariate Analysis. London, Chapman Hall, ig C-W, R M Cooke, A E I Proudfoot and T N C Wells 1995. The Three-dimensional Structure of 1 ANTES. Biochemistry 34 9307-9314. [Pg.522]

D E and D R Westhead 1996. Evolutionary Algorithms in Computer-aided Molecular Design. ournal of Computer-Aided Molecular Design 10 337-358. [Pg.522]

Godzik A, A Kolinski and JSkolnick 1993, DeNovo and Inverse Folding Predictions of ProteinStm and Dynamics. Journal of Computer-Aided Molecular Design 7 397-438. [Pg.575]

Cramer C j and D G Truhlar 1992. AM1-SM2 and PM3-SM3 Parametrized SCF Solvation Models for Free Energies in Aqueous Solution. Journal of Computer-Aided Molecular Design 6 629-666. [Pg.650]

Hansson T, J Mturelius and J Aqvist 1998. Ligand Binding Affinity Prediction by Linear InteracHor Energy Methods. Journal of Computer-Aided Molecular Design 12 27-35. [Pg.651]

T A and H Kalayeh 1991. Applications of Neural Networks in Quantitative Structure-Activity ationships of Dihydrofolate Reductase Inhibitors, journal of Medicinal Chemistry 34 2824-2836. ik M and R C Glen 1992. Applications of Rule-induction in the Derivation of Quantitative icture-Activity Relationships. Journal of Computer-Aided Molecular Design 6 349-383. [Pg.736]

J1992. LUDI - Rule-Based Automatic Design of New Substituents for Enzyme Inhibitor Leads. mal of Computer-Aided Molecular Design 6 593-606. [Pg.736]

Dammkoehler R A, S F Karasek, E F B Shands and G R Marshall 1989. Constrained Search c Conformational Hyperspace. Journal of Computer-Aided Molecular Design 3 3-21. [Pg.737]

Eldridge M D, C W Murray, T R Auton, G V Paoliniand R P Mee 1997. Empirical Scoring Functions 1 The Development of a Fast Empirical Scoring Fimction to Estimate the Binding Affinity of Ligand in Receptor Complexes. Journal of Computer-Aided Molecular Design 11 425-445. [Pg.737]

J, A P Johnson, P Mata, S Sik and P Williams 1993. SPROUT - A Program for Structure nation. Journal of Computer-Aided Molecular Design 7 127-153. [Pg.738]

P Willett, J Bradshaw and D V S Green 1999. Selecting Combinatorial Libraries to Optimize rsity and Physical Properties. Journal of Chemical Information and Computer Science 39 169-177. 1 and A W R Payne 1995. A Genetic Algorithm for the Automated Generation of Molecules in Constraints. Journal of Computer-Aided Molecular Design 9 181-202. [Pg.738]

C, E E Hodgkin and Richards W G 1993. The Utilisation of Gaussian Functions for the Rapid nation of Molecular Similarity. Journal of Chemical Information and Computer Science 32 188-192. C and I D Kuntz 1995, Investigating the Extension of Pairwise Distance Pharmacophore sures to Triplet-based Descriptors, Journal of Computer-Aided Molecular Design 9 373-379. [Pg.738]

Jones G, P Willett and R C Glen 1995a. A Genetic Algorithm for Flexible Molecular Overlay an Pharmacophore Elucidation. Journal of Computer-Aided Molecular Design 9 532-549. [Pg.739]

Lauri G and P A Bartlett 1994. CAVEAT - A Program to Facilitate the Design of Organic Molecules Journal of Computer-Aided Molecular Design 8 51-66. [Pg.739]

C and T Lengauer 2000. Computational Methods for the Structural Alignment of Molecules. nal of Computer-Aided Molecular Design 14 215-232. [Pg.740]

MOPAC (freeware) Victor Lobanov, 1996, University of Florida ccl.net (http //ccl.net/cca/software/MS-DOS/mopac for dos/index.shtml) go to ccl.net MS-DOS mopac for dos mopac for dos.zip and unzip See Stewart, J. J. P, Computer-Aided Molecular Design 1990, 4, 1. [Pg.340]

J. P. Doucet, Computer Aided Molecular Design Academic Press, San Diego (1996). [Pg.58]

Computer-Aided Molecular Design Applications in Agrochemicals, Materials and Pharmaceuticals C. H. Reynolds, M. K. Holloway, H. K. Cox, Eds., American Chemical Society, Washington (1995). [Pg.299]

Bearing, A., Computer-aided Molecular Modelling Research Study or Research Tool... [Pg.7]

An important approach to the graphic representation of molecules is the use of a connection table. A connection table is a data base that stores the available bond types and hybridizations for individual atoms. Using the chemical formula and the connection table, molecular stmctures may be generated through interactive graphics in a menu-driven environment (31—33) or by using a linear input of code words (34,35). The connection table approach may be carried to the next step, computer-aided molecular design (CAMD) (36). [Pg.63]

G Bobs, L Pace, F Fabrocim. A machine learning approach to computer-aided molecular design. J Comput Aided Mol Des 5(6) 617-628, 1991. [Pg.367]

Odele, O., and Macchietto, S. (1993). Computer aided molecular design A novel method for optimal solvent selection. Fluid Phase Equilibria, 82,47-54. [Pg.296]

Venkatasufotamanian, V., Chan, K., and Cauthers, J. M. (1994). Computer-aided molecular design using genetic algorithms. Comp. Chem. Eng., 18, 833-844. [Pg.296]

Oldziej, S., and Ciarkow.ski, J., 1996. Mechanism of acdon of aspartic pro-teinases Application of transidon-state analogue theory. Journal of Computer-Aided Molecular Design 10 583—588. [Pg.532]

The rapid advances In electronic structure applications are causing the field to be discussed under many new names, such as computer-aided molecular design or computer-aided materials design (both abbreviated CAMD as a rather obvious variation on CAD/CAM). One especially promising subfield concerns the design of bloactlve molecular agents (computer-aided macromolecular design). [Pg.6]

See other pages where Computer-aided molecular is mentioned: [Pg.97]    [Pg.18]    [Pg.18]    [Pg.524]    [Pg.576]    [Pg.740]    [Pg.337]    [Pg.341]    [Pg.7]    [Pg.156]    [Pg.243]    [Pg.114]    [Pg.143]    [Pg.18]    [Pg.21]    [Pg.21]    [Pg.50]    [Pg.325]   


SEARCH



Computer aided

Computer aided molecular design

Computer-aided molecular design CAMD)

Computer-aided molecular design books

Computer-aided molecular design methods

Computer-aided molecular drug design

Computer-aided molecular graphic

Computer-aided molecular modeling

Computer-aided molecular modeling methods

Computer-aided molecular modelling

Given structure, computer-aided molecular

Given structure, computer-aided molecular design

Journal of Computer-Aided Molecular

Journal of Computer-Aided Molecular Design

Modeling using computer-aided molecular

Modeling using computer-aided molecular design

Molecular computation

Molecular computer

© 2024 chempedia.info