Multidimensional De Novo Design Reveals 5-HT2BReceptor-Selective Ligands

Accessing New Chemical Entities through Microfluidic Systems

(2014) Tiago Rodrigues et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Multi-Objective Molecular De Novo Design by Adaptive Fragment Prioritization

(2014) Michael Reutlinger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus

(2014) D. Reker et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Steering Target Selectivity and Potency by Fragment-Based De Novo Drug Design

(2013) Tiago Rodrigues et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Combining On-Chip Synthesis of a Focused Combinatorial Library with Computational Target Prediction Reveals Imidazopyridine GPCR Ligands

(2013) Michael Reutlinger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Colloidal Aggregation Causes Inhibition of G Protein-Coupled Receptors

(2013) Maria F. Sassano et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for ‘Orphan’ Molecules

(2013) Michael Reutlinger et al.   Molecular Informatics

The past, present and potential for microfluidic reactor technology in chemical synthesis

(2013) Katherine S. Elvira et al.   Nature Chemistry

A pharmacological organization of G protein–coupled receptors

(2013) Henry Lin et al.   NATURE METHODS

De novo design and optimization of Aurora A kinase inhibitors

(2013) Tiago Rodrigues et al.   Chemical Science

Drugs by Numbers: Reaction-Driven De Novo Design of Potent and Selective Anticancer Leads

(2012) Birgit Spänkuch et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Automated design of ligands to polypharmacological profiles

(2012) Jérémy Besnard et al.   NATURE

Reducing safety-related drug attrition: the use of in vitro pharmacological profiling

(2012) Joanne Bowes et al.   NATURE REVIEWS DRUG DISCOVERY

DOGS: Reaction-Driven de novo Design of Bioactive Compounds

(2012) Markus Hartenfeller et al.   PLoS Computational Biology

Neighborhood-Preserving Visualization of Adaptive Structure-Activity Landscapes: Application to Drug Discovery

(2011) Michael Reutlinger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Guide to Receptors and Channels (GRAC), 5th edition

(2011) SPH Alexander et al.   BRITISH JOURNAL OF PHARMACOLOGY

Drug discovery in the next decade: innovation needed ASAP

(2011) Youssef L. Bennani   DRUG DISCOVERY TODAY

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

An Integrated Synthesis–Purification System to Accelerate the Generation of Compounds in Pharmaceutical Discovery

(2011) Jill E. Hochlowski et al.   Journal of Flow Chemistry

N-Tetrahydrothiochromenoisoxazole-1-carboxamides as selective antagonists of cloned human 5-HT2B

(2010) Yoon Jin Kwon et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Design, Synthesis, and Structure−Affinity Relationships of RegioisomericN-Benzyl Alkyl Ether Piperazine Derivatives as σ-1 Receptor Ligands

(2010) Iman A. Moussa et al.   JOURNAL OF MEDICINAL CHEMISTRY

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

(2010) Jonathan B. Baell et al.   JOURNAL OF MEDICINAL CHEMISTRY

PRX-08066, a Novel 5-Hydroxytryptamine Receptor 2B Antagonist, Reduces Monocrotaline-Induced Pulmonary Arterial Hypertension and Right Ventricular Hypertrophy in Rats

(2010) S. L. Porvasnik et al.   JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS

The Expanded Biology of Serotonin

(2009) Miles Berger et al.   Annual Review of Medicine

A new class of 5-HT2B antagonists possesses favorable potency, selectivity, and rat pharmacokinetic properties

(2009) Neil Moss et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

GPCR Theme Editorial

(2009) G Milligan et al.   BRITISH JOURNAL OF PHARMACOLOGY

In vitrosafety pharmacology profiling: what else beyond hERG?

(2009) Jacques Hamon et al.   Future Medicinal Chemistry

FAF-Drugs2: Free ADME/tox filtering tool to assist drug discovery and chemical biology projects

(2008) David Lagorce et al.   BMC BIOINFORMATICS

Network pharmacology: the next paradigm in drug discovery

(2008) Andrew L Hopkins   Nature Chemical Biology