Computational Chemistry in the Pharmaceutical Industry: From Childhood to Adolescence

Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases

(2015) Franz von Nussbaum et al.   ChemMedChem

Accurately modeling nanosecond protein dynamics requires at least microseconds of simulation

(2015) Gregory R. Bowman   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

(2015) Lingle Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Drug2Gene: an exhaustive resource to explore effectively the drug-target relation network

(2014) Helge G Roider et al.   BMC BIOINFORMATICS

Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction

(2014) Robert Fraczkiewicz et al.   Journal of Chemical Information and Modeling

Binding Free Energy Calculations for Lead Optimization: Assessment of Their Accuracy in an Industrial Drug Design Context

(2014) Nadine Homeyer et al.   Journal of Chemical Theory and Computation

The Lab Oddity Prevails: Discovery of Pan-CDK Inhibitor (R)-S-Cyclopropyl-S-(4-{[4-{[(1R,2R)-2-hydroxy-1-methylpropyl]oxy}-5-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)sulfoximide (BAY 1000394) for the Treatment of Cancer

(2013) Ulrich Lücking et al.   ChemMedChem

The ChEMBL bioactivity database: an update

(2013) A. Patrícia Bento et al.   NUCLEIC ACIDS RESEARCH

Discovery of BAY 94-8862: A Nonsteroidal Antagonist of the Mineralocorticoid Receptor for the Treatment of Cardiorenal Diseases

(2012) Lars Bärfacker et al.   ChemMedChem

Utility of protein structures in overcoming ADMET-related issues of drug-like compounds

(2011) Friederike Stoll et al.   DRUG DISCOVERY TODAY

Toward in silico structure-based ADMET prediction in drug discovery

(2011) Gautier Moroy et al.   DRUG DISCOVERY TODAY

CypScore: Quantitative Prediction of Reactivity toward Cytochromes P450 Based on Semiempirical Molecular Orbital Theory

(2009) Matthias Hennemann et al.   ChemMedChem

Identifying and Characterizing Binding Sites and Assessing Druggability

(2009) Thomas A. Halgren   Journal of Chemical Information and Modeling