Automated design of ligands to polypharmacological profiles

Reaction-drivende novodesign, synthesis and testing of potential type II kinase inhibitors

(2011) Gisbert Schneider et al.   Future Medicinal Chemistry

ChEMBL: a large-scale bioactivity database for drug discovery

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

Recent advances in the search for D3- and D4-selective drugs: probes, models and candidates

(2011) Stefan Löber et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Identification of Human Ether-à-go-go Related Gene Modulators by Three Screening Platforms in an Academic Drug-Discovery Setting

(2010) Xi-Ping Huang et al.   ASSAY AND DRUG DEVELOPMENT TECHNOLOGIES

Cholinesterase Inhibitors as Adjunctive Therapy in Patients with Schizophrenia and Schizoaffective Disorder

(2010) Salma R.I. Ribeiz et al.   CNS DRUGS

Extended-Connectivity Fingerprints

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

Aryl Phosphoramidates of 5-Phospho Erythronohydroxamic Acid, A New Class of Potent Trypanocidal Compounds

(2010) Gian Filippo Ruda et al.   JOURNAL OF MEDICINAL CHEMISTRY

In Silico Receptorome Screening of Antipsychotic Drugs

(2010) David Vidal et al.   Molecular Informatics

Synthesis, binding affinity and SAR of new benzolactam derivatives as dopamine D3 receptor ligands

(2009) Raquel Ortega et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

A statistical framework to evaluate virtual screening

(2009) Wei Zhao et al.   BMC BIOINFORMATICS

Mice lacking synapsin III show abnormalities in explicit memory and conditioned fear

(2009) B. Porton et al.   GENES BRAIN AND BEHAVIOR

De Novo Drug Design Using Multiobjective Evolutionary Graphs

(2009) Christos A. Nicolaou et al.   Journal of Chemical Information and Modeling

Predicting new molecular targets for known drugs

(2009) Michael J. Keiser et al.   NATURE

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

(2009) Peter Ertl et al.   Journal of Cheminformatics

Physiochemical drug properties associated with in vivo toxicological outcomes

(2008) Jason D. Hughes et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

A novel hybrid ultrafast shape descriptor method for use in virtual screening

(2008) Edward O Cannon et al.   Chemistry Central Journal

How many modes of action should an antibiotic have?

(2008) H BROTZOESTERHELT et al.   CURRENT OPINION IN PHARMACOLOGY

Fragment-Based de Novo Ligand Design by Multiobjective Evolutionary Optimization

(2008) Fabian Dey et al.   Journal of Chemical Information and Modeling

Automatic QSAR modeling of ADME properties: blood–brain barrier penetration and aqueous solubility

(2008) Olga Obrezanova et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Benzodioxoles: Novel Cannabinoid-1 Receptor Inverse Agonists for the Treatment of Obesity

(2008) Leo Alig et al.   JOURNAL OF MEDICINAL CHEMISTRY

Network pharmacology: the next paradigm in drug discovery

(2008) Andrew L Hopkins   Nature Chemical Biology

Drug Target Identification Using Side-Effect Similarity

(2008) M. Campillos et al.   SCIENCE

Voyages to the (un)known: adaptive design of bioactive compounds

(2008) Gisbert Schneider et al.   TRENDS IN BIOTECHNOLOGY