GenStar: A method for de novo drug design

<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

1983 • 14,615 citations

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

1977 • 8,627 citations

Semianalytical treatment of solvation for molecular mechanics and dynamics

1990 • 3,585 citations

Solvent-Accessible Surfaces of Proteins and Nucleic Acids

1983 • 2,685 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

Crystallographic R Factor Refinement by Molecular Dynamics

1987 • 1,982 citations

The hydrophobic effect

1980 • 1,922 citations

Database of homology‐derived protein structures and the structural meaning of sequence alignment

1991 • 1,641 citations

Stability of Protein Structure and Hydrophobic Interaction

1988 • 1,293 citations

Automated docking of substrates to proteins by simulated annealing

1990 • 1,193 citations

The nature of the accessible and buried surfaces in proteins

1976 • 1,151 citations

Systematic analysis of structural data as a research technique in organic chemistry

1983 • 1,035 citations

Response of a Protein Structure to Cavity-Creating Mutations and Its Relation to the Hydrophobic Effect

1992 • 933 citations

Rational Design of Peptide-Based HIV Proteinase Inhibitors

1990 • 910 citations

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

1992 • 821 citations

Weakly Polar Interactions In Proteins

1988 • 724 citations

Theory of hydrophobic bonding. II. Correlation of hydrocarbon solubility in water with solvent cavity surface area

1972 • 694 citations

Knowledge-based prediction of protein structures and the design of novel molecules

1987 • 653 citations

Atomic Structure of FKBP-FK506, an Immunophilin-Immunosuppressant Complex

1991 • 641 citations

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

1991 • 535 citations

Refined structure of human carbonic anhydrase II at 2.0 Å resolution

1988 • 530 citations

Extracting hydrophobic free energies from experimental data: relationship to protein folding and theoretical models

1991 • 431 citations

Contribution of hydrophobic interactions to protein stability

1988 • 413 citations

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

1988 • 396 citations

Contributions of the large hydrophobic amino acids to the stability of staphylococcal nuclease

1990 • 372 citations

Energetics of complementary side chain packing in a protein hydrophobic core

1989 • 346 citations

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

1989 • 319 citations

Where metal ions bind in proteins.

1990 • 318 citations

Solution Structure of FKBP, a Rotamase Enzyme and Receptor for FK506 and Rapamycin

1991 • 302 citations

Empirical Correlation Between Hydrophobic Free Energy and Aqueous Cavity Surface Area

1974 • 284 citations

X-ray crystallographic structure of a complex between a synthetic protease of human immunodeficiency virus 1 and a substrate-based hydroxyethylamine inhibitor.

1990 • 274 citations

Internal cavities and buried waters in globular proteins

1986 • 268 citations

CAVEAT: A program to facilitate the design of organic molecules

1994 • 263 citations

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

1990 • 252 citations

Substrate specificity and affinity of a protein modulated by bound water molecules

1989 • 246 citations

Computer-Aided Drug Design

1987 • 245 citations

Docking flexible ligands to macromolecular receptors by molecular shape

1986 • 241 citations

Novel binding mode of highly potent HIV-proteinase inhibitors incorporating the (R)-hydroxyethylamine isostere

1991 • 228 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

The hydrophobic effect: a reappraisal

1989 • 211 citations

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

1989 • 197 citations

Electrostatic contributions to solvation energies: comparison of free energy perturbation and continuum calculations

1991 • 192 citations

ALADDIN: An integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures

1989 • 188 citations

Crystallographic studies of inhibitor binding sites in human carbonic anhydrase II: A pentacoordinated binding of the SCN⁻ ion to the zinc at high pH

1988 • 179 citations

Carbonic anhydrase: General perspective and advances in glaucoma research

1987 • 166 citations

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

1991 • 160 citations

Rotational barriers. 2. Energies of alkane rotamers. An examination of gauche interactions

1988 • 155 citations

Structure-activity relationships in engineered proteins: analysis of use of binding energy by linear free energy relationships

1987 • 154 citations

Molecular modeling software and methods for medicinal chemistry

1990 • 148 citations

Solution structure of the major binding protein for the immunosuppressant FK506

1991 • 146 citations

Atomic structure of the rapamycin human immunophilin FKBP-12 complex

1991 • 143 citations

Electronic distributions within protein phenylalanine aromatic rings are reflected by the three-dimensional oxygen atom environments.

1982 • 137 citations

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

1992 • 126 citations

The inclusion of electrostatic hydration energies in molecular mechanics calculations

1991 • 113 citations

Electrostatic potentials of proteins. 1. Carboxypeptidase A

1976 • 108 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

Molecular Foundations of Drug-Receptor Interaction

1987 • 95 citations

X-ray crystallography and drug action

1985 • 87 citations

Heat capacity changes and hydrophobic interactions in the binding of FK506 and rapamycin to the FK506 binding protein.

1992 • 82 citations

ARIADNE: pattern-directed inference and hierarchical abstraction in protein structure recognition

1987 • 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

[10] Prediction of protein structure

1986 • 69 citations

Molecular foundations of drug-receptor interaction

1987 • 63 citations

Distance-constrained molecular docking by simulated annealing

1990 • 61 citations

Computer‐Assisted Molecular Design (CAMD)—An Overview

1987 • 61 citations

Use of structural information in drug design

1992 • 59 citations

Searching for pharmacophores in large coordinate data bases and its use in drug design.

1989 • 58 citations

NMR studies of molecular complexes as a tool in drug design

1991 • 57 citations

Automated site-directed drug design : the prediction and observation of ligand point positions at hydrogen-bonding regions on protein surfaces

1989 • 51 citations

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

1990 • 44 citations

Electrostatic complementarity in molecular associations

1989 • 43 citations

Atomic charge models for polypeptides derived from ab initio calculations

1989 • 35 citations

Molecular recognition. I. Automatic identification of topographic surface features

1985 • 31 citations

Computer design of potentially bioactive molecules by geometric searching with ALADDIN

1990 • 21 citations

Chapter 27 Molecular Modeling as an Aid to Drug Design and Discovery

1987 • 19 citations

Proton n.m.r. spectroscopic evidence for sulfur‐aromatic interactions in peptides

1987 • 19 citations

A novel method for the modelling of peptide ligands to their receptors

1991 • 18 citations

Computer‐assisted drug design. Part I. Conditions in the 1980s

1991 • 14 citations

Calculation of rotational states of flexible molecules using simulated annealing

1991 • 13 citations

Thermodynamics of ligand binding to proteins

1989 • 12 citations

Polyatomic London dispersion forces

1987 • 11 citations

Molecular speleology: the exploration of crevices in proteins for prediction of binding sites, design of drugs and analysis of surface recognition

1986 • 11 citations

Towards a valence‐orbital/bond‐orbital description of biochemical H‐bonds from ab initio calculations

1987 • 8 citations

Theoretical and experimental studies of biologically important hydrogen bonds

1984 • 7 citations