Molecular Diversity in Drug Design

Hierarchical Grouping to Optimize an Objective Function

1963 • 17,257 citations

Pattern Recognition with Fuzzy Objective Function Algorithms

1981 • 16,682 citations

Genetic Algorithms

2002 • 16,635 citations

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1

2001 • 16,438 citations

Computer Aided Design of Experiments

1969 • 3,046 citations

Substituent constants for correlation analysis in chemistry and biology

1979 • 2,909 citations

Solvent-Accessible Surfaces of Proteins and Nucleic Acids

1983 • 2,685 citations

AREAS, VOLUMES, PACKING, AND PROTEIN STRUCTURE

1977 • 2,631 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

Cluster analysis of multivariate data : efficiency versus interpretability of classifications

1965 • 2,115 citations

Chemical Similarity Searching

1998 • 1,712 citations

A General Theory of Classificatory Sorting Strategies: 1. Hierarchical Systems

1967 • 1,663 citations

General method for the rapid solid-phase synthesis of large numbers of peptides: specificity of antigen-antibody interaction at the level of individual amino acids.

1985 • 1,650 citations

Use of peptide synthesis to probe viral antigens for epitopes to a resolution of a single amino acid.

1984 • 1,467 citations

Synthesis and Applications of Small Molecule Libraries

1996 • 1,451 citations

Methods for drug discovery: development of potent, selective, orally effective cholecystokinin antagonists

1988 • 1,412 citations

Generation and use of synthetic peptide combinatorial libraries for basic research and drug discovery

1991 • 1,319 citations

A Survey of Recent Advances in Hierarchical Clustering Algorithms

1983 • 1,024 citations

Virtual screening—an overview

1998 • 937 citations

Hierarchical grouping methods and stopping rules: an evaluation

1977 • 918 citations

3D QSAR in drug design : theory, methods and applications

2000 • 824 citations

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

1992 • 821 citations

Polar molecular surface properties predict the intestinal absorption of drugs in humans.

1997 • 721 citations

Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection

1996 • 625 citations

Chemometric methods in molecular design

1995 • 551 citations

Development of a new physicochemical model for brain penetration and its application to the design of centrally acting H2 receptor histamine antagonists

1988 • 514 citations

Correlation of Drug Absorption with Molecular Surface Properties

1996 • 408 citations

New 4-Point Pharmacophore Method for Molecular Similarity and Diversity Applications: Overview of the Method and Applications, Including a Novel Approach to the Design of Combinatorial Libraries Containing Privileged Substructures

1999 • 377 citations

PLS: Partial Least Squares Projections to Latent Structures

1993 • 375 citations

D-optimal designs

1995 • 373 citations

The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding

1997 • 372 citations

Creation of Enantioselective Biocatalysts for Organic Chemistry by In Vitro Evolution

1997 • 372 citations

Ligand docking to proteins with discrete side-chain flexibility

1994 • 358 citations

Reactive compounds and in vitro false positives in HTS

1997 • 351 citations

Measuring Diversity: Experimental Design of Combinatorial Libraries for Drug Discovery

1995 • 299 citations

Metric Validation and the Receptor-Relevant Subspace Concept

1999 • 251 citations

Three-dimensional hydrogen-bond geometry and probability information from a crystal survey

1996 • 248 citations

Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors

1997 • 243 citations

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

1991 • 225 citations

Estimation of Caco‐2 Cell Permeability using Calculated Molecular Descriptors

1996 • 200 citations

Admissible clustering procedures

1971 • 198 citations

Optimization of the Biological Activity of Combinatorial Compound Libraries by a Genetic Algorithm

1995 • 197 citations

Comparison of algorithms for dissimilarity-based compound selection

1997 • 194 citations

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

1993 • 185 citations

Using a Genetic Algorithm To Suggest Combinatorial Libraries

1995 • 178 citations

Substructure searching methods: Old and new

1993 • 177 citations

Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms

1998 • 175 citations

Molecular docking using surface complementarity

1996 • 161 citations

Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ)

1996 • 153 citations

Stigmata: An Algorithm To Determine Structural Commonalities in Diverse Datasets

1996 • 153 citations

Structure-based design and combinatorial chemistry yield low nanomolar inhibitors of cathepsin D

1997 • 152 citations

Molecular modeling software and methods for medicinal chemistry

1990 • 148 citations

Evolutionary algorithms in computer-aided molecular design

1996 • 146 citations

The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries

1997 • 142 citations

OptiSim: An Extended Dissimilarity Selection Method for Finding Diverse Representative Subsets

1997 • 138 citations

Evolutionary Design of Molecules with Desired Properties Using the Genetic Algorithm

1995 • 135 citations

Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists

1996 • 134 citations

Bioisosterism as a Molecular Diversity Descriptor: Steric Fields of Single “Topomeric” Conformers

1996 • 130 citations

Molecular diversity and combinatorial chemistry : libraries and drug discovery

1996 • 129 citations

A Novel Procedure for the Synthesis of Libraries Containing Small Organic Molecules

1994 • 125 citations

Selecting Combinatorial Libraries to Optimize Diversity and Physical Properties

1998 • 124 citations

Chemical Fragment Generation and Clustering Software

1997 • 118 citations

Identification of peroxisome proliferator-activated receptor ligands from a biased chemical library

1997 • 109 citations

Stochastic Algorithms for Maximizing Molecular Diversity

1997 • 106 citations

Rapid Quantification of Molecular Diversity for Selective Database Acquisition

1997 • 101 citations

Automated site-directed drug design using molecular lattices

1992 • 100 citations

Enhancing the diversity of a corporate database using chemical database clustering and analysis

1995 • 97 citations

Designing Combinatorial Library Mixtures Using a Genetic Algorithm

1997 • 92 citations

3DSEARCH: a system for three-dimensional substructure searching

1989 • 89 citations

Experimental Designs for Selecting Molecules from Large Chemical Databases

1997 • 88 citations

Similarity and Dissimilarity: A Medicinal Chemist’s View

2005 • 83 citations

Similarity Measures for Rational Set Selection and Analysis of Combinatorial Libraries: The Diverse Property-Derived (DPD) Approach

1997 • 82 citations

Biological Correlations—The Hansch Approach

1974 • 80 citations

New Methodology for Profiling Combinatorial Libraries and Screening Sets: Cleaning Up the Design Process with HARPick

1997 • 80 citations

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

1995 • 77 citations

Approaches to virtual library design

1998 • 75 citations

The search for orally active medications through combinatorial chemistry

1998 • 73 citations

Major components influencing retention indices in gas chromatography

1973 • 67 citations

Genetic optimization of combinatorial libraries

1998 • 66 citations

Docking flexible molecules: A case study of three proteins

1995 • 59 citations

Simulated molecular evolution in a full combinatorial library

2000 • 59 citations

DIVSEL and COMPLIB - Strategies for the Design and Comparison of Combinatorial Libraries using Pharmacophoric Descriptors

1998 • 57 citations

Dissimilarity-based compound selection techniques

1996 • 54 citations

Partition-based selection

1996 • 51 citations

Lead Discovery Using Stochastic Cluster Analysis (SCA): A New Method for Clustering Structurally Similar Compounds

1998 • 49 citations

Techniques for Generating Descriptive Fingerprints in Combinatorial Libraries

1997 • 47 citations

Descriptors for diversity analysis

1996 • 47 citations

Analysis of a 29 Full Factorial Chemical Library

1995 • 47 citations

Strategies for the determination of pharmacophoric 3D database queries.

1997 • 46 citations

On the Use of Information Theory for Assessing Molecular Diversity

1997 • 44 citations

The measurement of molecular diversity: A three-dimensional approach

1996 • 42 citations

Algorithm5: A Technique for Fuzzy Similarity Clustering of Chemical Inventories

1996 • 40 citations

Molecular Diversity Assessment: Logarithmic Relations of Information and Species Diversity and Logarithmic Relations of Entropy and Indistinguishability after Rejection of Gibbs Paradox of Entropy of Mixing

1996 • 39 citations

A New Set of Principal Properties for Heteroaromatics Obtained by GRID

1996 • 36 citations

Computational tools for structure-based ligand design

1996 • 33 citations

Definitions of “Dissimilarity” for Dissimilarity-Based Compound Selection

1996 • 29 citations

A New Approach to Design Virtual Combinatorial Library with Genetic Algorithm Based on 3D Grid Property

1998 • 26 citations

Cluster-based selection

1996 • 25 citations

Tools of the Trade Combinatorial Libraries: Finding the needle in the haystack

1994 • 24 citations

Principal Properties for Synthetic Screening: Ketones and Aldehydes.

1988 • 23 citations

Exhaustive enumeration of molecular substructures

1997 • 22 citations

Applications of soft computing in drug design

1998 • 21 citations

Computational screening of combinatorial libraries

1996 • 21 citations

Concepts and Tools

2001 • 21 citations

Diversity Analysis in High Throughput Screening

1997 • 18 citations

A multivariate quantitative structure-activity relationship for corrosive carboxylic acids

1994 • 16 citations

Combinatorial compound libraries for enhanced drug discovery approaches

1997 • 15 citations

Similarity Measures: Is It Possible To Compare Dissimilar Structures?

1998 • 14 citations

ChemInform Abstract: The Prediction of Bradykinin Potentiating Potency of Pentapeptides.

1986 • 12 citations

Computational screening of combinatorial libraries via multicopy sampling

1997 • 11 citations

Design of Small Libraries for Lead Exploration

2005 • 11 citations

Experiences with searching for molecular similarity in conformationally flexible 3D databases

1995 • 11 citations

LIGAND-RECEPTOR 3-D SIMILARITY STUDIES USING MULTIPLE 4-POINT PHARMACOPHORES

1998 • 10 citations

Commercial software systems for diversity analysis

1996 • 9 citations

Compound libraries for lead discovery

1996 • 9 citations

On the design of multipositionally varied test series for quantitative structure activity relationships

1987 • 8 citations

Background Theory of Molecular Diversity

2005 • 6 citations

Diversity in Very Large Libraries

2005 • 5 citations

ChemInform Abstract: Disjoint Principal Properties of Organic Substituents

1995 • 5 citations

Molecular Diversity in Site-focused Libraries

2005 • 4 citations

Deleted Work

1955 • 0 citations