Following Ramachandran: exit vector plots (EVP) as a tool to navigate chemical space covered by 3D bifunctional scaffolds. The case of cycloalkanes

Classifying shape coverage in fragment libraries using a fingerprinting approach

(2015) Christine M. Richardson et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis and Structural Analysis of Angular Monoprotected Diamines Based on Spiro[3.3]heptane Scaffold

(2015) Anton V. Chernykh et al.   JOURNAL OF ORGANIC CHEMISTRY

Knowledge-Based Libraries for Predicting the Geometric Preferences of Druglike Molecules

(2014) Robin Taylor et al.   Journal of Chemical Information and Modeling

Rings in Drugs

(2014) Richard D. Taylor et al.   JOURNAL OF MEDICINAL CHEMISTRY

Two- and Three-dimensional Rings in Drugs

(2013) Matteo Aldeghi et al.   Chemical Biology & Drug Design

Interpreting medium ring canonical conformers by a triangular plane tessellation of the macrocycle

(2013) Pegah Khalili et al.   JOURNAL OF CHEMICAL PHYSICS

Torsion Angle Preferences in Druglike Chemical Space: A Comprehensive Guide

(2013) Christin Schärfer et al.   JOURNAL OF MEDICINAL CHEMISTRY

Benchmarking of HPCC: A novel 3D molecular representation combining shape and pharmacophoric descriptors for efficient molecular similarity assessments

(2013) Arnaud S. Karaboga et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Interrogating Novel Areas of Chemical Space for Drug Discovery using Chemoinformatics

(2012) José L. Medina-Franco   DRUG DEVELOPMENT RESEARCH

TFD: Torsion Fingerprints As a New Measure To Compare Small Molecule Conformations

(2012) Tanja Schulz-Gasch et al.   Journal of Chemical Information and Modeling

Validating and Understanding Ring Conformations Using Small Molecule Crystallographic Data

(2012) Simon J. Cottrell et al.   Journal of Chemical Information and Modeling

Plane of Best Fit: A Novel Method to Characterize the Three-Dimensionality of Molecules

(2012) Nicholas C. Firth et al.   Journal of Chemical Information and Modeling

3D Molecular Descriptors Important for Clinical Success

(2012) David C. Kombo et al.   Journal of Chemical Information and Modeling

Focused enumeration and assessing the structural diversity of scaffold libraries: conformationally restricted bicyclic secondary diamines

(2012) Oleksandr O. Grygorenko et al.   MOLECULAR DIVERSITY

Escape from Flatland 2: complexity and promiscuity

(2012) Frank Lovering   MedChemComm

New and unusual scaffolds in medicinal chemistry

(2011) Charles M. Marson   CHEMICAL SOCIETY REVIEWS

Exploring and Exploiting Biologically Relevant Chemical Space

(2011) Luc Eberhardt et al.   CURRENT DRUG TARGETS

Scaffold Diversity of Exemplified Medicinal Chemistry Space

(2011) Sarah R. Langdon et al.   Journal of Chemical Information and Modeling

Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem

(2011) Ruud van Deursen et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

An Entry into Hexahydro-2H-thieno[2,3-c]pyrrole 1,1-Dioxide Derivatives

(2011) Vladimir S. Yarmolchuk et al.   JOURNAL OF ORGANIC CHEMISTRY

Towards the systematic exploration of chemical space

(2011) Mark Dow et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Structural diversity of biologically interesting datasets: a scaffold analysis approach

(2011) Varun Khanna et al.   Journal of Cheminformatics

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

When analoging is not enough: scaffold discovery in medicinal chemistry

(2010) Hongyu Zhao et al.   Expert Opinion on Drug Discovery

Scaffold Explorer: An Interactive Tool for Organizing and Mining Structure−Activity Data Spanning Multiple Chemotypes

(2010) Dimitris K. Agrafiotis et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular Shape and Medicinal Chemistry: A Perspective

(2010) Anthony Nicholls et al.   JOURNAL OF MEDICINAL CHEMISTRY

Cyclobutane-Derived Diamines: Synthesis and Molecular Structure

(2010) Dmytro S. Radchenko et al.   JOURNAL OF ORGANIC CHEMISTRY

Chemical space as a source for new drugs

(2010) Jean-Louis Reymond et al.   MedChemComm

The chemist as astronaut: Searching for biologically useful space in the chemical universe

(2009) David J. Triggle   BIOCHEMICAL PHARMACOLOGY

Alpha Shapes Applied to Molecular Shape Characterization Exhibit Novel Properties Compared to Established Shape Descriptors

(2009) J. Anthony Wilson 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

Interactive exploration of chemical space with Scaffold Hunter

(2009) Stefan Wetzel et al.   Nature Chemical Biology

Exploring the third dimension

(2009) Katie Kingwell   NATURE REVIEWS DRUG DISCOVERY

Application of 3D Zernike descriptors to shape-based ligand similarity searching

(2009) Vishwesh Venkatraman et al.   Journal of Cheminformatics

Visualization of the Chemical Space in Drug Discovery

(2008) Jose Medina-Franco et al.   Current Computer-Aided Drug Design

Scaffold Topologies. 2. Analysis of Chemical Databases

(2008) Michael J. Wester et al.   Journal of Chemical Information and Modeling

Scaffold Topologies. 1. Exhaustive Enumeration up to Eight Rings

(2008) Sara N. Pollock et al.   Journal of Chemical Information and Modeling