Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

1997 • 9,861 citations

Highly discriminating distance-based topological index

1982 • 1,037 citations

Graph theory and molecular orbitals. XII. Acyclic polyenes

1975 • 767 citations

“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening

1999 • 650 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

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

1997 • 243 citations

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

1986 • 197 citations

Chemogenomic approaches to drug discovery

2001 • 166 citations

Raman Spectra of Aqueous Solutions of Potassium Thiocyanate

1947 • 159 citations

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

1996 • 153 citations

Cascade Reactions in Quantitative Solid-State Syntheses

1999 • 135 citations

An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library Design

2002 • 93 citations

Distinguishing Atom Differences in a Molecular Graph Shape Index

1986 • 93 citations

MDL Information Systems

2011 • 88 citations

A fast and efficient method for 2D and 3D molecular shape description

1992 • 86 citations

Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors

1999 • 83 citations

Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures

2000 • 66 citations

Measuring Molecular Similarity and Diversity: Total Pharmacophore Diversity

2001 • 45 citations

A Novel Chemogenomics Knowledge-Based Ligand Design Strategy—Application to G Protein-Coupled Receptors

2001 • 41 citations

The Centroid Approximation for Mixtures: Calculating Similarity and Deriving Structure−Activity Relationships

2000 • 30 citations

Isosterism and Bioisosterism Case Studies with Muscarinic Agonists

1992 • 21 citations

Sequence annotation of nuclear receptor ligand-binding domains by automated homology modeling

2000 • 17 citations