An informatic pipeline for managing high-throughput screening experiments and analyzing data from stereochemically diverse libraries

Rethinking Molecular Similarity: Comparing Compounds on the Basis of Biological Activity

(2012) Paula M. Petrone et al.   ACS Chemical Biology

Extraction of Structure-Activity Relationship Information from High-Throughput Screening Data

(2012) M. Wawer et al.   CURRENT MEDICINAL CHEMISTRY

Quantifying the chemical beauty of drugs

(2012) G. Richard Bickerton et al.   Nature Chemistry

Build/Couple/Pair Strategy for the Synthesis of Stereochemically Diverse Macrolactams via Head-to-Tail Cyclization

(2012) Mark E. Fitzgerald et al.   ACS Combinatorial Science

Enhancing the rate of scaffold discovery with diversity-oriented prioritization

(2011) S. Joshua Swamidass et al.   BIOINFORMATICS

Softening the Rule of Five—where to draw the line?

(2011) Joachim Petit et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Bond stability of the “undesirable” heteroatom–heteroatom molecular moieties for high-throughput screening libraries

(2011) Bo Yu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Utility-Aware Screening with Clique-Oriented Prioritization

(2011) S. Joshua Swamidass et al.   Journal of Chemical Information and Modeling

Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design

(2011) Nicholas A. Meanwell   JOURNAL OF MEDICINAL CHEMISTRY

Quantifying structure and performance diversity for sets of small molecules comprising small-molecule screening collections

(2011) P. A. Clemons et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Synthesis of a Novel Suppressor of β-Cell Apoptosis via Diversity-Oriented Synthesis

(2011) Danny Hung-Chieh Chou et al.   ACS Medicinal Chemistry Letters

Synthesis of a Stereochemically Diverse Library of Medium-Sized Lactams and Sultams via SNAr Cycloetherification

(2011) Baudouin Gerard et al.   ACS Combinatorial Science

Moving beyond Rules: The Development of a Central Nervous System Multiparameter Optimization (CNS MPO) Approach To Enable Alignment of Druglike Properties

(2010) Travis T. Wager et al.   ACS Chemical Neuroscience

Drug- and Lead-likeness, Target Class, and Molecular Diversity Analysis of 7.9 Million Commercially Available Organic Compounds Provided by 29 Suppliers

(2010) Alexander Chuprina et al.   Journal of Chemical Information and Modeling

An Aldol-Based Build/Couple/Pair Strategy for the Synthesis of Medium- and Large-Sized Rings: Discovery of Macrocyclic Histone Deacetylase Inhibitors

(2010) Lisa A. Marcaurelle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Small molecules of different origins have distinct distributions of structural complexity that correlate with protein-binding profiles

(2010) P. A. Clemons et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

OSIRIS, an Entirely in-House Developed Drug Discovery Informatics System

(2009) Thomas Sander et al.   Journal of Chemical Information and Modeling

Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success

(2009) Frank Lovering et al.   JOURNAL OF MEDICINAL CHEMISTRY

Synthesis of a 35-Member Stereoisomer Library of Bistramide A: Evaluation of Effects on actin State, Cell Cycle and Tumor Cell Growth

(2009) Iwona E. Wrona et al.   JOURNAL OF ORGANIC CHEMISTRY

Using Biological Performance Similarity To Inform Disaccharide Library Design

(2009) Tetsuya Tanikawa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Design of chemical libraries with potentially bioactive molecules applying a maximum common substructure concept

(2009) Michael Lisurek et al.   MOLECULAR DIVERSITY