pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections

(2016) Frank C. Pickard et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Overview of the SAMPL5 host–guest challenge: Are we doing better?

(2016) Jian Yin et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Blind prediction of cyclohexane–water distribution coefficients from the SAMPL5 challenge

(2016) Caitlin C. Bannan et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge

(2016) Ariën S. Rustenburg et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Novel Instrument for Automated pKa Determination by Internal Standard Capillary Electrophoresis

(2015) Joan M. Cabot et al.   ANALYTICAL CHEMISTRY

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

PubChem Substance and Compound databases

(2015) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

SAMPL4, a blind challenge for computational solvation free energies: the compounds considered

(2014) J. Peter Guthrie   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Blind prediction of HIV integrase binding from the SAMPL4 challenge

(2014) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Blind prediction of solvation free energies from the SAMPL4 challenge

(2014) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The SAMPL4 host–guest blind prediction challenge: an overview

(2014) Hari S. Muddana et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

pKa determination by 1H NMR spectroscopy – An old methodology revisited

(2013) Jacqueline Bezençon et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

SAMPL3: blinded prediction of host–guest binding affinities, hydration free energies, and trypsin inhibitors

(2012) A. Geoffrey Skillman   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The SAMPL3 blind prediction challenge: transfer energy overview

(2012) Matthew T. Geballe et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Blind prediction of host–guest binding affinities: a new SAMPL3 challenge

(2012) Hari S. Muddana et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Predicting the pKa of Small Molecules

(2011) Matthias Rupp et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries

(2011) Simon Saubern et al.   Molecular Informatics

ChemSpider: An Online Chemical Information Resource

(2010) Harry E. Pence et al.   JOURNAL OF CHEMICAL EDUCATION

SAMPL2 challenge: prediction of solvation energies and tautomer ratios

(2010) A. Geoffrey Skillman et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The SAMPL2 blind prediction challenge: introduction and overview

(2010) Matthew T. Geballe et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

Raman spectroscopic determination of the acidity constants of salicylaldoxime in aqueous solution

(2010) M. A. Elbagerma et al.   JOURNAL OF RAMAN SPECTROSCOPY

Triprotic acid–base microequilibria and pharmacokinetic sequelae of cetirizine

(2009) Attila Marosi et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

(2009) J. Peter Guthrie   JOURNAL OF PHYSICAL CHEMISTRY B

Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry

(2008) Anthony Nicholls et al.   JOURNAL OF MEDICINAL CHEMISTRY