Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation.
暂无分享,去创建一个
[1] P K Bryant,et al. The structure of Pneumocystis carinii dihydrofolate reductase to 1.9 A resolution. , 1994, Structure.
[2] P Argos,et al. Folding the main chain of small proteins with the genetic algorithm. , 1994, Journal of molecular biology.
[3] A. Leach,et al. Ligand docking to proteins with discrete side-chain flexibility. , 1994, Journal of molecular biology.
[4] Gareth Jones,et al. Matching two-dimensional chemical graphs using genetic algorithms , 1994, J. Chem. Inf. Comput. Sci..
[5] Gareth Jones,et al. Pharmacophoric pattern matching in files of three-dimensional chemical structures: Comparison of conformational-searching algorithms for flexible searching , 1994, J. Chem. Inf. Comput. Sci..
[6] J. Scott Dixon,et al. A good ligand is hard to find: Automated docking methods , 1993 .
[7] Richard S. Judson,et al. Conformational searching methods for small molecules. II. Genetic algorithm approach , 1993, J. Comput. Chem..
[8] T. Frenkiel,et al. 13C NMR determination of the tautomeric and ionization states of folate in its complexes with Lactobacillus casei dihydrofolate reductase. , 1993, Biochemistry.
[9] C. Beeson,et al. A comprehensive description of the free energy of an intramolecular hydrogen bond as a function of solvation: NMR study , 1993 .
[10] D. M. Ryan,et al. Rational design of potent sialidase-based inhibitors of influenza virus replication , 1993, Nature.
[11] R C Glen,et al. Molecular recognition using a binary genetic search algorithm. , 1993, Journal of molecular graphics.
[12] I. Kuntz,et al. Structure-based discovery of inhibitors of thymidylate synthase. , 1993, Science.
[13] C. Wermuth,et al. Trends in QSAR and Molecular Modelling 92 , 1993 .
[14] J. Scott Dixon. Flexible docking of ligands to receptor sites using genetic algorithms , 1993 .
[15] Eric Fontain,et al. Application of genetic algorithms in the field of constitutional similarity , 1992, J. Chem. Inf. Comput. Sci..
[16] I. Kuntz. Structure-Based Strategies for Drug Design and Discovery , 1992, Science.
[17] D. Rinaldi,et al. Fast geometry optimizationin self‐cosistent reaction field computations on solvated molecules , 1992 .
[18] M. Lawrence,et al. CLIX: A search algorithm for finding novel ligands capable of binding proteins of known three‐dimensional structure , 1992, Proteins.
[19] C. B. Lucasius,et al. Conformational analysis of a dinucleotide photodimer with the aid of the genetic algorithm , 1992, Biopolymers.
[20] R. Pictet,et al. Trimethoprim binds in a bacterial mode to the wild-type and E30D mutant of mouse dihydrofolate reductase. , 1991, The Journal of biological chemistry.
[21] Andrew Smellie,et al. Fast drug-receptor mapping by site-directed distances: a novel method of predicting new pharmacological leads , 1991, J. Chem. Inf. Comput. Sci..
[22] F A Quiocho,et al. Sugar-binding and crystallographic studies of an arabinose-binding protein mutant (Met108Leu) that exhibits enhanced affinity and altered specificity. , 1991, Biochemistry.
[23] Chris M. W. Ho,et al. Cavity search: An algorithm for the isolation and display of cavity-like binding regions , 1990, J. Comput. Aided Mol. Des..
[24] J. Kraut,et al. Crystal structures of recombinant human dihydrofolate reductase complexed with folate and 5-deazafolate. , 1990, Biochemistry.
[25] D. Goodsell,et al. Automated docking of substrates to proteins by simulated annealing , 1990, Proteins.
[26] Lawrence. Davis,et al. Handbook Of Genetic Algorithms , 1990 .
[27] R. Cramer,et al. Validation of the general purpose tripos 5.2 force field , 1989 .
[28] 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.
[29] David E. Goldberg,et al. Genetic Algorithms in Search Optimization and Machine Learning , 1988 .
[30] C. Beddell,et al. The structure of mouse L1210 dihydrofolate reductase‐drug complexes and the construction of a model of human enzyme , 1987, FEBS letters.
[31] P. Digby,et al. Multivariate Analysis of Ecological Communities , 1987, Population and Community Biology.
[32] I. Kuntz,et al. Docking flexible ligands to macromolecular receptors by molecular shape. , 1986, Journal of medicinal chemistry.
[33] C. Beddell,et al. Crystallographic investigation of the cooperative interaction between trimethoprim, reduced cofactor and dihydrofolate reductase , 1986, FEBS letters.
[34] J M Burridge,et al. Refined crystal structures of Escherichia coli and chicken liver dihydrofolate reductase containing bound trimethoprim. , 1985, The Journal of biological chemistry.
[35] Peter Murray-Rust,et al. Directional hydrogen bonding to sp2- and sp3-hybridized oxygen atoms and its relevance to ligand-macromolecule interactions , 1984 .
[36] J. Bolin,et al. Crystal structures of Escherichia coli and Lactobacillus casei dihydrofolate reductase refined at 1.7 A resolution. I. General features and binding of methotrexate. , 1982, The Journal of biological chemistry.
[37] J M Blaney,et al. A geometric approach to macromolecule-ligand interactions. , 1982, Journal of molecular biology.
[38] G J Williams,et al. The Protein Data Bank: a computer-based archival file for macromolecular structures. , 1977, Journal of molecular biology.
[39] John H. Holland,et al. Adaptation in Natural and Artificial Systems: An Introductory Analysis with Applications to Biology, Control, and Artificial Intelligence , 1992 .
[40] C. F. Curtiss,et al. Molecular Theory Of Gases And Liquids , 1954 .