Prediction of N-Nitrosamine Partition Coefficients for Derisking Drug Substance Manufacturing Processes

Assessing the accuracy of octanol–water partition coefficient predictions in the SAMPL6 Part II log P Challenge

(2020) Mehtap Işık et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

COSMOperm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence

(2020) Johannes A. H. Schwöbel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Short commentary on NDMA (N-nitrosodimethylamine) contamination of valsartan products

(2019) David J. Snodin et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

The contamination of valsartan and other sartans, part 1: New findings

(2019) Fritz Sörgel et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

The contamination of valsartan and other sartans, Part 2: Untargeted screening reveals contamination with amides additionally to known nitrosamine impurities

(2019) Oliver Scherf-Clavel et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods

(2019) David van der Spoel et al.   ACS Omega

COSMO-RS based predictions for the SAMPL6 logP challenge

(2019) Christoph Loschen et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

New Semi-Automated Computer-Based System for Assessing the Purge of Mutagenic Impurities

(2019) Michael J. Burns et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Regulatory Highlights

(2019) Andrew Teasdale   ORGANIC PROCESS RESEARCH & DEVELOPMENT

A General Liquid–Liquid Partitioning Equation and Its Consequences: Learning from the pH Dependent Extraction of a Pharmaceutical Intermediate

(2018) Ian W. Ashworth et al.   JOURNAL OF ORGANIC CHEMISTRY

High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge

(2018) Philipp Pracht et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

A consortium-driven framework to guide the implementation of ICH M7 Option 4 control strategies

(2017) Chris Barber et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set

(2016) Andreas Klamt et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Evaluation and Control of Mutagenic Impurities in a Development Compound: Purge Factor Estimates vs Measured Amounts

(2015) Mark McLaughlin et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Prediction of partition coefficients for complex environmental contaminants: Validation of COSMOtherm, ABSOLV, and SPARC

(2014) Angelika Stenzel et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

Prediction of Solubilities and Partition Coefficients in Polymers Using COSMO-RS

(2014) Christoph Loschen et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

First-Principles Prediction of Liquid/Liquid Interfacial Tension

(2014) M. P. Andersson et al.   Journal of Chemical Theory and Computation

Predicting hydration energies for multivalent ions

(2014) Martin P. Andersson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set

(2014) Jens Reinisch et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

ClogPalk: a method for predicting alkane/water partition coefficient

(2013) Peter W. Kenny et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Prediction of Micelle/Water and Liposome/Water Partition Coefficients Based on Molecular Dynamics Simulations, COSMO-RS, and COSMOmic

(2013) Thomas Ingram et al.   LANGMUIR

Risk Assessment of Genotoxic Impurities in New Chemical Entities: Strategies To Demonstrate Control

(2013) Andrew Teasdale et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Solubility of Water in Octan-1-ol from (275 to 369) K

(2012) Brian E. Lang   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Rational Coformer or Solvent Selection for Pharmaceutical Cocrystallization or Desolvation

(2012) Yuriy A. Abramov et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

COSMO-RS as a tool for property prediction of IL mixtures—A review

(2010) Michael Diedenhofen et al.   FLUID PHASE EQUILIBRIA

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

A Tool for the Semiquantitative Assessment of Potentially Genotoxic Impurity (PGI) Carryover into API Using Physicochemical Parameters and Process Conditions

(2010) Andrew Teasdale et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Towards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach

(2009) Frank Eckert et al.   MOLECULAR PHYSICS

COSMO-RS as a Predictive Tool for Lipophilicity

(2009) Carsten Wittekindt et al.   Quantitative structure-activity relationships & combinatorial science

Prediction of acidity in acetonitrile solution with COSMO-RS

(2008) Frank Eckert et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Toward Prediction of Alkane/Water Partition Coefficients

(2008) Anita Toulmin et al.   JOURNAL OF MEDICINAL CHEMISTRY