Defining Known Drug Space Using DFT

Theoretical pKacalculations with continuum model solvents, alternative protocols to thermodynamic cycles

(2014) Rodrigo Casasnovas et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Finding the sweet spot: the role of nature and nurture in medicinal chemistry

(2012) Michael M. Hann et al.   NATURE REVIEWS DRUG DISCOVERY

Enhancements of screening collections to address areas of unmet medical need: an industry perspective

(2010) David H Drewry et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Characteristics of known drug space. Natural products, their derivatives and synthetic drugs

(2010) Richard Bade et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Cheminformatic Tools for Medicinal Chemists

(2010) Steven W. Muchmore 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

DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs

(2010) C. Knox et al.   NUCLEIC ACIDS RESEARCH

Chemical space as a source for new drugs

(2010) Jean-Louis Reymond et al.   MedChemComm

Known drug space as a metric in exploring the boundaries of drug-like chemical space

(2009) Amin Mirza et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Physiochemical drug properties associated with in vivo toxicological outcomes

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

Investigation of the incidence of “undesirable” molecular moieties for high-throughput screening compound libraries in marketed drug compounds

(2008) Peter Axerio-Cilies et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Generation of a Set of Simple, Interpretable ADMET Rules of Thumb

(2008) M. Paul Gleeson   JOURNAL OF MEDICINAL CHEMISTRY

Benchmarking the Reliability of QikProp. Correlation between Experimental and Predicted Values

(2007) Leukothea Ioakimidis et al.   Quantitative structure-activity relationships & combinatorial science