Computer design of bioactive molecules: A method for receptor‐based de novo ligand design
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[1] D. Decamp,et al. Calcium‐free calmodulin is a substrate of proteases from human immunodeficiency viruses 1 and 2 , 1991, Proteins.
[2] Garland R. Marshall,et al. The Conformational Parameter in Drug Design: The Active Analog Approach , 1979 .
[3] R. Sheridan,et al. New methods in computer-aided drug design , 1987 .
[4] H. Scheraga,et al. Accessible surface areas as a measure of the thermodynamic parameters of hydration of peptides. , 1987, Proceedings of the National Academy of Sciences of the United States of America.
[5] A. Tomasselli,et al. A cumulative specificity model for proteases from human immunodeficiency virus types 1 and 2, inferred from statistical analysis of an extended substrate data base. , 1991, The Journal of biological chemistry.
[6] Richard A. Lewis,et al. Automated site-directed drug design : the formation of molecular templates in primary structure generation , 1989, Proceedings of the Royal Society of London. B. Biological Sciences.
[7] P. Willett,et al. Pharmacophoric pattern matching in files of 3d chemical structures: comparison of geometric searching algorithms , 1987 .
[8] R. Shoeman,et al. Human immunodeficiency virus type 1 protease cleaves the intermediate filament proteins vimentin, desmin, and glial fibrillary acidic protein. , 1990, Proceedings of the National Academy of Sciences of the United States of America.
[9] U. Singh,et al. A NEW FORCE FIELD FOR MOLECULAR MECHANICAL SIMULATION OF NUCLEIC ACIDS AND PROTEINS , 1984 .
[10] R. Sheridan,et al. Searching for pharmacophores in large coordinate data bases and its use in drug design. , 1989, Proceedings of the National Academy of Sciences of the United States of America.
[11] C. D. Gelatt,et al. Optimization by Simulated Annealing , 1983, Science.
[12] P M Dean,et al. Automated site-directed drug design : the prediction and observation of ligand point positions at hydrogen-bonding regions on protein surfaces , 1989, Proceedings of the Royal Society of London. B. Biological Sciences.
[13] G J Williams,et al. The Protein Data Bank: a computer-based archival file for macromolecular structures. , 1977, Journal of molecular biology.
[14] D. Decamp,et al. Specificity and inhibition of proteases from human immunodeficiency viruses 1 and 2. , 1990, The Journal of biological chemistry.
[15] G. Chang,et al. Macromodel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics , 1990 .
[16] A. Tomasselli,et al. Ribonuclease A as a substrate of the protease from human immunodeficiency virus-1. , 1990, The Journal of biological chemistry.
[17] Yvonne C. Martin,et al. ALADDIN: An integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures , 1989, J. Comput. Aided Mol. Des..
[18] W. C. Still,et al. A rapid approximation to the solvent accessible surface areas of atoms , 1988 .
[19] Dennis H. Smith,et al. Applications of artificial intelligence for chemical inference. 37. GENOA: a computer program for structure elucidation utilizing overlapping and alternative substructures , 1981 .
[20] A. Doweyko,et al. The hypothetical active site lattice. An approach to modelling active sites from data on inhibitor molecules. , 1988, Journal of medicinal chemistry.
[21] G M Crippen,et al. Distance geometry analysis of the benzodiazepine binding site. , 1982, Molecular pharmacology.
[22] I. Kuntz,et al. Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure. , 1988, Journal of medicinal chemistry.
[23] J M Blaney,et al. A geometric approach to macromolecule-ligand interactions. , 1982, Journal of molecular biology.
[24] J. Ménard,et al. Comparative enzymatic studies of human renin acting on pure natural or synthetic substrates. , 1987, Biochimica et biophysica acta.
[25] E. Padlan,et al. Binding of a reduced peptide inhibitor to the aspartic proteinase from Rhizopus chinensis: implications for a mechanism of action. , 1987, Proceedings of the National Academy of Sciences of the United States of America.
[26] Robert P. Sheridan,et al. Designing novel nicotinic agonists by searching a database of molecular shapes , 1987, J. Comput. Aided Mol. Des..
[27] R. Cramer,et al. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. , 1988, Journal of the American Chemical Society.
[28] P. Goodford. A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. , 1985, Journal of medicinal chemistry.
[29] P M Dean,et al. Automated site-directed drug design: a general algorithm for knowledge acquisition about hydrogen-bonding regions at protein surfaces , 1989, Proceedings of the Royal Society of London. B. Biological Sciences.
[30] A Wlodawer,et al. Structure of complex of synthetic HIV-1 protease with a substrate-based inhibitor at 2.3 A resolution. , 1989, Science.
[31] M Karplus,et al. Construction of a model for the three-dimensional structure of human renal renin. , 1985, Hypertension.
[32] J M Blaney,et al. Molecular modeling software and methods for medicinal chemistry. , 1990, Journal of medicinal chemistry.
[33] I. Kuntz,et al. Docking flexible ligands to macromolecular receptors by molecular shape. , 1986, Journal of medicinal chemistry.
[34] Richard A. Lewis,et al. Automated site-directed drug design: the concept of spacer skeletons for primary structure generation , 1989, Proceedings of the Royal Society of London. B. Biological Sciences.