Journal of Computer-Aided Molecular

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

Bremner, J.B., Coban, B. and Griffith, R. (1996) Pharmacophore development for antagonists at alpha 1 adrenergic receptor subtypes. Journal of Computer-Aided Molecular Design, 10, 545-557. 

Boyer, S. and Zamora, I. (2002) New methods in predictive metabolism. Journal of Computer-Aided Molecular Design, 16 (5/6), 403 113. 

Ewing, T.J., Makino, S., Skillman, A.G. and Kuntz, I.D. (2001) DOCK 4.0 search strategies for automated molecular docking of flexible molecule databases. Journal of Computer-Aided Molecular Design, 15 (5), 411 128. 

De Rienzo, F., Fanelli, F., Menziani, M.C. and De Benedetti, P.G. (2000) Theoretical investigation of substrate specificity for cytochromes P450 IA2, P450 IID6 and P450 II IA4. Journal of Computer-Aided Molecular Design, 14, 93-116. 

Wolohan P.R.N. Clark R.D. Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCA. Journal of Computer-Aided Molecular Design, 2003, 17 (1), 65-76. 

Moustakas, D.T., Lang, P.T., Pegg, S., Pettersen, E., Kuntz, l.D. et al. (2006) Development and validation of a modular, extensible docking program DOCK 5. Journal of Computer-Aided Molecular Design, 20, 601-619. 

Verma, R.P., Hansch, C. and Selassie, C.D. (2007) Comparative QSAR studies on PAMPA/modified PAMPA for high throughput profiling of drug absorption potential with respect to Caco-2 cells and human intestinal absorption. Journal of Computer-Aided Molecular Design, 21, 3-22. 

Gaillard, P., Carrupt, P.A., Testa, B. and Boudon, A. (1994) Molecular lipophilicity potential, a tool in 3D-QSAR. Method and applications. Journal of Computer-Aided Molecular Design, 8, 83-96. 

Mannhold, R., Cruciani, G., Dross, K. and Rekker, R. (1998) Multivariate analysis of experimental and computational descriptors of molecular lipophilicity. Journal of Computer-Aided Molecular Design, 12, 573-581. 

Dearden, J.C. (2003) In silico prediction of drug toxicity. Journal of Computer-Aided Molecular Design, 17 (2-4), 119-127. 

So S-S. and M. Karplus (1999). A comparative study of ligand-receptor complex binding affinity prediction methods based on glycogen phosphorylase inhibitors. Journal of Computer Aided Molecular Design 13 243-258. 

SeeDs screening hit rates for 12 protein targets. With kind permission from Springer Science+Business Media Journal of Computer-Aided Molecular Design, 23,2009,603, l-Jen Chen and Roderick E. Hubbard, Table 4... 

Fig. 11.4. Targets with observed high (>2%, light bars) and low (<2%, darker bars) Class 1 hit rates compared to the druggability score (Dscore) calculated by SiteMap. The red arrow indicates the minimum Dscore for targets yielding high hit rates for the current data set. With kind permission from Springer Science+Business Media Journal of Computer-Aided Molecular Design, 23, 2009, 603, l-Jen Chen and Roderick...

Rarey, M., Dixon, J.S. Feature Trees a new molecular similarity measure based on tree matching. Journal of Computer-Aided Molecular Design 1998, 12, 471-490. 

Schneider, G., Lee, M.L., Stahl, M., Schneider, G. De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks. Journal of Computer-Aided Molecular Design 2000, 14, 487-494. 

---