A review and examination of the mathematical spaces underlying molecular similarity analysis

Practical Nonparametric Statistics

2000 • 11,073 citations

Cluster Analysis

1974 • 9,459 citations

Theory of probability

1939 • 6,981 citations

Fuzzy Sets and Systems - Theory and Applications

1980 • 6,535 citations

A geometric approach to macromolecule-ligand interactions

1982 • 2,146 citations

Time Warps, String Edits, and Macromolecules: The Theory and Practice of Sequence Comparison

1983 • 1,947 citations

Practical Nonparametric Statistics.

1972 • 1,275 citations

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

1985 • 952 citations

Multidimensional Scaling

2007 • 470 citations

Pattern recognition. Powerful approach to interpreting chemical data

1972 • 468 citations

Similarity and clustering in chemical information systems

1987 • 450 citations

Multidimensional Similarity Structure Analysis

1987 • 423 citations

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

1988 • 396 citations

Rapid comparison of protein structures

1982 • 391 citations

A review of: “Practical Nonpararnetric Statistics. By W. J. CONOVER. (New York: Wiley, 1971.) [Pl" x+462.] £5·25.

1972 • 370 citations

Estimation by the nearest neighbor rule

1968 • 347 citations

Relations between chemical structure and biological activity in peptides

1966 • 289 citations

Potential energy hypersurfaces

1988 • 284 citations

Potential Energy Hypersurfaces

1987 • 269 citations

Classification and Clustering.

1979 • 253 citations

A QSAR investigation of dihydrofolate reductase inhibition by Baker triazines based upon molecular shape analysis

1980 • 229 citations

Graph theory with applications to algorithms and computer science

1985 • 226 citations

Computer assisted studies of chemical structure and biological function

1980 • 211 citations

Computer-assisted drug design

1985 • 208 citations

On molecular identification numbers

1984 • 199 citations

A Comparison of Some Measures for the Determination of Inter‐Molecular Structural Similarity Measures of Inter‐Molecular Structural Similarity

1986 • 197 citations

The Conformational Parameter in Drug Design: The Active Analog Approach

1979 • 194 citations

Determining structural similarity of chemicals using graph-theoretic indices

1988 • 192 citations

Graph theory and topology in chemistry

1988 • 177 citations

<scp>LCAO–MO</scp> similarity measures and taxonomy

1987 • 152 citations

Strategy in drug design. Cluster anlysis as an aid in the selection of substituents

1973 • 148 citations

QSAR in drug design and toxicology

1987 • 129 citations

Molecular structure and biological activity

1981 • 125 citations

Stereochemically unique naming algorithm

1974 • 120 citations

The shape of molecular charge distributions: Group theory without symmetry

1987 • 119 citations

Discrete Mathematical Structures with Applications to Computer Science

1975 • 116 citations

New Applications of Computers in Chemistry

1979 • 111 citations

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

1986 • 111 citations

Implementation of nonhierarchic cluster analysis methods in chemical information systems: selection of compounds for biological testing and clustering of substructure search output

1986 • 105 citations

Metrics on partially ordered sets—A survey

1981 • 103 citations

Distance geometry approach to rationalizing binding data

1979 • 94 citations

Metrics on spaces of finite trees

1973 • 94 citations

Description of organic reactions based on imaginary transition structures. 1. Introduction of new concepts

1986 • 93 citations

Reactivity in organic chemistry

1982 • 85 citations

Molecular recognition: 3D surface structure comparison by gnomonic projection

1987 • 83 citations

Description of molecular surface shape using Fourier descriptors

1988 • 83 citations

Steric Fit in Quantitative Structure-Activity Relations

1980 • 82 citations

Pharmacophoric pattern matching in files of 3D chemical structures: comparison of geometric searching algorithms

1987 • 80 citations

Graph Theoretical Approach to Recognition of Structural Similarity in Molecules

1979 • 78 citations

Classification and clustering

1978 • 75 citations

The Principle of Minimum Chemical Distance (PMCD)

1980 • 73 citations

Molecular recognition: optimized searching through rotational 3-space for pattern matches on molecular surfaces

1987 • 72 citations

The Wiswesser line-formula chemical notation

1968 • 68 citations

Chemical Information Systems

1975 • 68 citations

Computer-assisted examination of compounds for common three-dimensional substructures

1983 • 67 citations

The Evaluation of Mass Spectral Search Algorithms

1979 • 65 citations

Structural selectivity of topological indexes in alkane series

1985 • 65 citations

Comparison of homologous tertiary structures of proteins

1974 • 65 citations

Group theory of shapes of asymmetric biomolecules

1987 • 59 citations

Molecular transforms: a potential tool for structure-activity studies

1977 • 58 citations

Molecular Shape and Odour : Pattern Analysis by PAPA

1967 • 54 citations

A characterization of molecular similarity methods for property prediction

1988 • 52 citations

Computer-aided interpretation of mass spectra. 20. Molecular structure comparison program for the identification of maximal common substructures

1977 • 52 citations

The Automatic Detection of Chemical Reaction Sites

1978 • 51 citations

Nonempirical approach to structure-activity studies

1984 • 47 citations

On the significance of clusters in the graphical display of structure-activity data

1986 • 47 citations

Communication, storage and retrieval of chemical information

1985 • 46 citations

A method for the characterization of molecular conformations

1987 • 45 citations

The search for functional correspondences in molecular structure between two dissimilar molecules

1985 • 43 citations

Communication, storage, and retrieval of chemical information

1985 • 39 citations

Shape group studies of molecular similarity and regioselectivity in chemical reactions

1988 • 39 citations

Artificial intelligence applications

1987 • 38 citations

Steric Effects in Drug Design.

1984 • 35 citations

A new system for the designation of chemical compounds. 1. Theoretical preliminaries and the coding of acyclic compounds

1983 • 35 citations

Molecular ID numbers: by design

1986 • 34 citations

Validity of the Hammond postulate and constraints on general one‐dimensional reaction barriers

1988 • 32 citations

Generation and comparison of space-filling molecular models

1983 • 32 citations

Computer Assisted Bilateral Generation of Reaction Networks from Educts and Products

1987 • 29 citations

Linear notations and molecular graph similarity

1987 • 28 citations

On the identification numbers for chemical structures

1986 • 26 citations

The Similarity of Graphs and Molecules

1986 • 26 citations

The metric properties of the reduced nuclear configuration space

1984 • 25 citations

Rational selection of test series. 1. Principal component method combined with multidimensional mapping

1980 • 24 citations

The topology of energy hypersurfaces IV. Generator sets for the fundamental group of reaction mechanisms and the complete set of reaction paths

1985 • 22 citations

Optimization of a similarity metric for library searching of highly compressed vapor-phase infrared spectra

1985 • 22 citations

A Method of Structure-Activity Correlation Using Wiswesser Line Notation

1975 • 22 citations

Cluster Analysis Applied to a Study of Race Mixture in Human Populations

1977 • 18 citations

Identifying 3D maximal common substructures using transputer networks

1987 • 17 citations

A graph-theoretic approach to quantitative structure—activity/reactivity studies

1981 • 17 citations

Structure-reaction type paradigm in the conventional methods of describing organic reactions and the concept of imaginary transition structures overcoming this paradigm

1987 • 15 citations

Comparison of sequences as a method for evaluation of the molecular similarity

1986 • 15 citations

Quantitative Structure-Activity Relationships (QSAR) in Drug Design

2005 • 14 citations

Wiswesser Line-Formula Chemical Notation

1971 • 14 citations

Systematic synthesis design. 8. Generation of reaction sequences

1980 • 10 citations

Molecular structure and biological activity : proceedings of a meeting in honor of David Harker, Buffalo, New York, U.S.A., August 26-28, 1981

1982 • 8 citations

Selection of test series by a modified multidimensional mapping method

1983 • 8 citations

Coding of relational descriptions of molecular structures

1986 • 7 citations

Simple stereochemical structure code for organic chemistry

1982 • 2 citations

Deleted Work

1955 • 0 citations