BUILDER v.2: Improving the chemistry of a de novo design strategy

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

1977 • 19,896 citations

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

1977 • 8,627 citations

A solution for the best rotation to relate two sets of vectors

1976 • 2,909 citations

A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

1985 • 2,597 citations

A geometric approach to macromolecule-ligand interactions

1982 • 2,146 citations

Algorithms for macromolecular dynamics and constraint dynamics

1977 • 1,704 citations

The MIDAS display system

1988 • 955 citations

Automated docking with grid‐based energy evaluation

1992 • 911 citations

The computer program LUDI: A new method for the de novo design of enzyme inhibitors

1992 • 821 citations

Rational Design of Potent, Bioavailable, Nonpeptide Cyclic Ureas as HIV Protease Inhibitors

1994 • 817 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

Functionality maps of binding sites: A multiple copy simultaneous search method

1991 • 535 citations

Design, Activity, and 2.8 Å Crystal Structure of a C ₂ Symmetric Inhibitor Complexed to HIV-1 Protease

1990 • 524 citations

LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads

1992 • 450 citations

HINT: A new method of empirical hydrophobic field calculation for CoMFA

1991 • 325 citations

Structure-Based Discovery of Inhibitors of Thymidylate Synthase

1993 • 322 citations

New hydrogen-bond potentials for use in determining energetically favorable binding sites on molecules of known structure

1989 • 319 citations

FLOG: A system to select ?quasi-flexible? ligands complementary to a receptor of known three-dimensional structure

1994 • 271 citations

Structure-based inhibitor design by using protein models for the development of antiparasitic agents.

1993 • 265 citations

Structure-based design of nonpeptide inhibitors specific for the human immunodeficiency virus 1 protease.

1990 • 252 citations

Predicting antibody hypervariable loop conformation. I. Ensembles of random conformations for ringlike structures

1987 • 251 citations

Design of enzyme inhibitors using iterative protein crystallographic analysis

1991 • 228 citations

Computer design of bioactive molecules: A method for receptor‐based de novo ligand design

1991 • 225 citations

Predicting antibody hypervariable loop conformations II: Minimization and molecular dynamics studies of MCPC603 from many randomly generated loop conformations

1986 • 208 citations

Thienothiopyran-2-sulfonamides: novel topically active carbonic anhydrase inhibitors for the treatment of glaucoma

1989 • 197 citations

SPROUT: A program for structure generation

1993 • 194 citations

GroupBuild: a fragment-based method for de novo drug design

1993 • 185 citations

Multiple Highly Diverse Structures Complementary to Enzyme Binding Sites: Results of Extensive Application of a de Novo Design Method Incorporating Combinatorial Growth

1994 • 183 citations

SPROUT: Recent developments in the de novo design of molecules

1994 • 168 citations

Automatic creation of drug candidate structures based on receptor structure. Starting point for artificial lead generation.

1991 • 160 citations

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

1992 • 126 citations

GenStar: A method for de novo drug design

1993 • 124 citations

Automated site-directed drug design: a general algorithm for knowledge acquisition about hydrogen-bonding regions at protein surfaces

1989 • 105 citations

Automated site-directed drug design using molecular lattices

1992 • 100 citations

Docking by least-squares fitting of molecular surface patterns

1992 • 96 citations

The NEWLEAD program: a new method for the design of candidate structures from pharmacophoric hypotheses

1993 • 92 citations

Confirmation of usefulness of a structure construction program based on three-dimensional receptor structure for rational lead generation

1993 • 92 citations

CONCEPTS: New dynamic algorithm for de novo drug suggestion

1993 • 78 citations

Automated site-directed drug design: the concept of spacer skeletons for primary structure generation

1989 • 72 citations

Automated site-directed drug design : the formation of molecular templates in primary structure generation

1989 • 70 citations

SPLICE: A program to assemble partial query solutions from three-dimensional database searches into novel ligands

1993 • 58 citations

FOUNDATION: A program to retrieve all possible structures containing a user-defined minimum number of matching query elements from three-dimensional databases

1993 • 50 citations

Automated site-directed drug design: Approaches to the formation of 3D molecular graphs

1990 • 44 citations

Automated molecular design: A new fragment-joining algorithm

1994 • 29 citations

An investigation into the construction of molecular models by the template joining method

1988 • 28 citations

Molecular modeling in the design of phospholipase A2 inhibitors

1989 • 14 citations

Synthesis and antiviral activity of 11-azapentacyclo[6.2.1.0.2,70.4,1005,9]decane

1985 • 7 citations