Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

Genetic algorithms in search, optimization, and machine learning

1989 • 49,726 citations

Adaptation in natural and artificial systems

1975 • 36,178 citations

Molecular Theory of Gases and Liquids

1955 • 11,554 citations

The protein data bank: A computer-based archival file for macromolecular structures

1977 • 8,627 citations

Handbook of Genetic Algorithms

1991 • 7,451 citations

Validation of the general purpose tripos 5.2 force field

1989 • 2,743 citations

A geometric approach to macromolecule-ligand interactions

1982 • 2,146 citations

Rational design of potent sialidase-based inhibitors of influenza virus replication

1993 • 1,819 citations

Automated docking of substrates to proteins by simulated annealing

1990 • 1,193 citations

Structure-Based Strategies for Drug Design and Discovery

1992 • 972 citations

Crystal structures of Escherichia coli and Lactobacillus casei dihydrofolate reductase refined at 1.7 A resolution. I. General features and binding of methotrexate.

1982 • 737 citations

Multivariate Analysis of Ecological Communities.

1987 • 643 citations

Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure

1988 • 396 citations

Ligand docking to proteins with discrete side-chain flexibility

1994 • 358 citations

Structure-Based Discovery of Inhibitors of Thymidylate Synthase

1993 • 322 citations

Refined crystal structures of Escherichia coli and chicken liver dihydrofolate reductase containing bound trimethoprim.

1985 • 273 citations

Directional hydrogen bonding to sp2- and sp3-hybridized oxygen atoms and its relevance to ligand-macromolecule interactions

1984 • 270 citations

Docking flexible ligands to macromolecular receptors by molecular shape

1986 • 241 citations

Crystal structures of recombinant human dihydrofolate reductase complexed with folate and 5-deazafolate

1990 • 180 citations

A good ligand is hard to find: Automated docking methods

1993 • 136 citations

Folding the Main Chain of Small Proteins with the Genetic Algorithm

1994 • 134 citations

Fast geometry optimizationin self‐cosistent reaction field computations on solvated molecules

1992 • 129 citations

CLIX: A search algorithm for finding novel ligands capable of binding proteins of known three‐dimensional structure

1992 • 126 citations

Cavity search: An algorithm for the isolation and display of cavity-like binding regions

1990 • 107 citations

Conformational searching methods for small molecules. II. Genetic algorithm approach

1993 • 106 citations

Pharmacophoric pattern matching in files of three-dimensional chemical structures: Comparison of conformational-searching algorithms for flexible searching

1994 • 91 citations

Trends in QSAR and Molecular Modelling 92

1993 • 91 citations

The structure of mouse L1210 dihydrofolate reductase‐drug complexes and the construction of a model of human enzyme

1987 • 89 citations

Molecular recognition using a binary genetic search algorithm

1993 • 89 citations

The structure of Pneumocystis carinii dihydrofolate reductase to 1.9 å resolution

1994 • 86 citations

Conformational analysis of a dinucleotide photodimer with the aid of the genetic algorithm

1992 • 70 citations

Crystallographic investigation of the cooperative interaction between trimethoprim, reduced cofactor and dihydrofolate reductase

1986 • 53 citations

Fast drug-receptor mapping by site-directed distances: a novel method of predicting new pharmacological leads

1991 • 52 citations

Sugar-binding and crystallographic studies of an arabinose-binding protein mutant (Met108Leu) that exhibits enhanced affinity and altered specificity

1991 • 44 citations

Matching two-dimensional chemical graphs using genetic algorithms

1994 • 42 citations

A comprehensive description of the free energy of an intramolecular hydrogen bond as a function of solvation: NMR study

1993 • 34 citations

Application of genetic algorithms in the field of constitutional similarity

1992 • 33 citations

Carbon-13 NMR determination of the tautomeric and ionization states of folate in its complexes with Lactobacillus casei dihydrofolate reductase

1993 • 27 citations

Trimethoprim binds in a bacterial mode to the wild-type and E30D mutant of mouse dihydrofolate reductase.

1991 • 23 citations

Flexible docking of ligands to receptor sites using genetic algorithms

1993 • 15 citations