Hierarchical PLS Modeling for Predicting the Binding of a Comprehensive Set of Structurally Diverse Protein−Ligand Complexes

The Protein Data Bank

2000 • 35,287 citations

Rapid measurement of binding constants and heats of binding using a new titration calorimeter

1989 • 2,603 citations

Cross-Validatory Estimation of the Number of Components in Factor and Principal Components Models

1978 • 2,463 citations

A Use's Guide to Principal Components

1991 • 2,416 citations

Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes.

1997 • 1,617 citations

Further development and validation of empirical scoring functions for structure-based binding affinity prediction.

2002 • 1,097 citations

Knowledge-based scoring function to predict protein-ligand interactions

2000 • 1,097 citations

SCOP database in 2004: refinements integrate structure and sequence family data

2003 • 911 citations

Crystal structure of the human angiotensin-converting enzyme–lisinopril complex

2003 • 806 citations

Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors

2002 • 782 citations

The PDBbind Database: Methodologies and Updates

2005 • 753 citations

A review of protein-small molecule docking methods.

2002 • 633 citations

Enzyme immunoassay techniques an overview

1992 • 443 citations

VALIDATE: A New Method for the Receptor-Based Prediction of Binding Affinities of Novel Ligands

1996 • 233 citations

An Extensive Test of 14 Scoring Functions Using the PDBbind Refined Set of 800 Protein−Ligand Complexes

2004 • 221 citations

DNA and peptide sequences and chemical processes multivariately modelled by principal component analysis and partial least-squares projections to latent structures

1993 • 218 citations

Structures of product and inhibitor complexes of Streptomyces griseus protease A at 1.8 Å resolution

1980 • 214 citations

Multiple copy simultaneous search and construction of ligands in binding sites: application to inhibitors of HIV-1 aspartic proteinase

1993 • 206 citations

Transition-state selectivity for a single hydroxyl group during catalysis by cytidine deaminase

1995 • 113 citations

A new algorithm for optimal, distance-based experimental design

1992 • 108 citations

Protein Ligand Database (PLD): additional understanding of the nature and specificity of protein–ligand complexes

2003 • 94 citations

An Alternative Mechanism for Amidase Signature Enzymes

2002 • 88 citations

Structural studies of binding site tryptophan mutants in the high-affinity streptavidin-biotin complex 1 1Edited by I. A. Wilson

1998 • 78 citations

The Crystal Structure of Choline Kinase Reveals a Eukaryotic Protein Kinase Fold

2003 • 68 citations

Active-site structure of the soluble quinoprotein glucose dehydrogenase complexed with methylhydrazine: A covalent cofactor-inhibitor complex

1999 • 65 citations

Current methods for site-directed structure generation

1994 • 63 citations

Optimizing the Hit-to-Lead Process Using SPR Analysis

2004 • 62 citations

Megavariate analysis of hierarchical QSAR data.

2002 • 57 citations

Different sequence patterns in signal peptides from mycoplasmas, other gram-positive bacteria, andEscherichia coli: A multivariate data analysis

1999 • 48 citations

Predicting protein–ligand binding affinities: a low scoring game?

2004 • 46 citations

Using NMR for ligand discovery and optimization

2004 • 45 citations

Multivariate analysis of G protein‐coupled receptors

2003 • 20 citations

Multivariate analysis of five GPCR receptor classes

2004 • 8 citations