Lost in chemical space? Maps to support organometallic catalysis

The Computational Road to Better Catalysts

(2014) Jesús Jover et al.   Chemistry-An Asian Journal

Network Measures for Chemical Library Design

(2014) Nagamani Sukumar et al.   DRUG DEVELOPMENT RESEARCH

Automated Design of Realistic Organometallic Molecules from Fragments

(2014) Marco Foscato et al.   Journal of Chemical Information and Modeling

Automated Building of Organometallic Complexes from 3D Fragments

(2014) Marco Foscato et al.   Journal of Chemical Information and Modeling

Ligand and solvent selection in challenging catalytic reactions

(2014) Jonathan D. Moseley et al.   JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY

Privileged Structures: Efficient Chemical “Navigators” toward Unexplored Biologically Relevant Chemical Spaces

(2014) Jonghoon Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Discovery of Stable Transition-Metal Vinylidene Complexes

(2014) Oliver J. S. Pickup et al.   ORGANOMETALLICS

Expanding the fragrance chemical space for virtual screening

(2014) Lars Ruddigkeit et al.   Journal of Cheminformatics

Quantifying and understanding the electronic properties of N-heterocyclic carbenes

(2013) David J. Nelson et al.   CHEMICAL SOCIETY REVIEWS

Balancing novelty with confined chemical space in modern drug discovery

(2013) José L Medina-Franco et al.   Expert Opinion on Drug Discovery

Exploring the Biologically Relevant Chemical Space for Drug Discovery

(2013) Zhi-Luo Deng et al.   Journal of Chemical Information and Modeling

Stochastic Voyages into Uncharted Chemical Space Produce a Representative Library of All Possible Drug-Like Compounds

(2013) Aaron M. Virshup et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database

(2012) Jean-Louis Reymond et al.   ACS Chemical Neuroscience

Screening substituent and backbone effects on the properties of bidentate P,P-donor ligands (LKB-PPscreen)

(2012) Jesús Jover et al.   DALTON TRANSACTIONS

Interrogating Novel Areas of Chemical Space for Drug Discovery using Chemoinformatics

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

Visualization and Virtual Screening of the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

An Evolutionary Algorithm for de Novo Optimization of Functional Transition Metal Compounds

(2012) Yunhan Chu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Multidimensional steric parameters in the analysis of asymmetric catalytic reactions

(2012) Kaid C. Harper et al.   Nature Chemistry

Expansion of the Ligand Knowledge Base for Chelating P,P-Donor Ligands (LKB-PP)

(2012) Jesús Jover et al.   ORGANOMETALLICS

3D-QSPR models for predicting the enantioselectivity and the activity for asymmetric hydroformylation of styrene catalyzed by Rh–diphosphane

(2012) Sonia Aguado-Ullate et al.   Catalysis Science & Technology

The enumeration of chemical space

(2012) Jean-Louis Reymond et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Stable Fluorophosphines: Predicted and Realized Ligands for Catalysis

(2011) Natalie Fey et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Evaluation of Donor and Steric Properties of Anionic Ligands on High Valent Transition Metals

(2011) Stephen A. DiFranco et al.   INORGANIC CHEMISTRY

Scaffold Diversity of Exemplified Medicinal Chemistry Space

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

Size estimation of chemical space: how big is it?

(2011) Kurt L. M. Drew et al.   JOURNAL OF PHARMACY AND PHARMACOLOGY

Predicting and optimizing asymmetric catalyst performance using the principles of experimental design and steric parameters

(2011) K. C. Harper et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Understanding drug-likeness

(2011) Oleg Ursu et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Percent buried volume for phosphine and N-heterocyclic carbene ligands: steric properties in organometallic chemistry

(2010) Hervé Clavier et al.   CHEMICAL COMMUNICATIONS

Predictive modeling in homogeneous catalysis: a tutorial

(2010) Ana G. Maldonado et al.   CHEMICAL SOCIETY REVIEWS

Expansion of the Ligand Knowledge Base for Monodentate P-Donor Ligands (LKB-P)†

(2010) Jesús Jover et al.   ORGANOMETALLICS

Chemical space as a source for new drugs

(2010) Jean-Louis Reymond et al.   MedChemComm

Backbone Diversity Analysis in Catalyst Design

(2009) Ana G. Maldonado et al.   ADVANCED SYNTHESIS & CATALYSIS

A ligand knowledge base for carbenes (LKB-C): maps of ligand space

(2009) Natalie Fey et al.   DALTON TRANSACTIONS

The contribution of computational studies to organometallic catalysis: descriptors, mechanisms and models

(2009) Natalie Fey   DALTON TRANSACTIONS

Computational mapping tools for drug discovery

(2009) Yan A. Ivanenkov et al.   DRUG DISCOVERY TODAY

Donor Properties of a Series of Two-Electron Ligands

(2009) Dmitry G. Gusev   ORGANOMETALLICS

Electronic and Steric Parameters of 76 N-Heterocyclic Carbenes in Ni(CO)3(NHC)

(2009) Dmitry G. Gusev   ORGANOMETALLICS

Building ligand knowledge bases for organometallic chemistry: Computational description of phosphorus(III)-donor ligands and the metal–phosphorus bond

(2008) Natalie Fey et al.   COORDINATION CHEMISTRY REVIEWS

Computational Descriptors for Chelating P,P- and P,N-Donor Ligands1

(2008) Natalie Fey et al.   ORGANOMETALLICS