Determining the Validity of a QSAR Model − A Classification Approach

Equation of State Calculations by Fast Computing Machines

1953 • 34,935 citations

Pattern Recognition and Neural Networks

1996 • 6,497 citations

Atom pairs as molecular features in structure-activity studies: definition and applications

1985 • 952 citations

Development and use of charged partial surface area structural descriptors in computer-assisted quantitative structure-property relationship studies

1990 • 633 citations

Molecular Connectivity in Structure–activity Analysis

1987 • 593 citations

Molecular Structure Description: The Electrotopological State

1999 • 471 citations

Physical chemical properties of drugs

1980 • 249 citations

Computer assisted studies of chemical structure and biological function

1980 • 211 citations

On molecular identification numbers

1984 • 199 citations

Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing

1995 • 193 citations

Computer-Assisted Drug Design

1979 • 186 citations

A simple method for the representation, quantification, and comparison of the volumes and shapes of chemical compounds

1986 • 111 citations

Feature selection and transduction for prediction of molecular bioactivity for drug design

2003 • 103 citations

Computer code for producing Eh-pH plots of equilibrium chemical systems

1985 • 91 citations

Molecular shape and the prediction of high-performance liquid chromatographic retention indexes of polycyclic aromatic hydrocarbons

1987 • 68 citations