Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state

Molecular Dynamics Simulations: Advances and Applications

(2022) Hugo A. L. Filipe et al.   MOLECULES

Improving Pesticide Uptake Modeling into Potatoes: Considering Tuber Growth Dynamics

(2021) Shenglan Xiao et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Solubility Prediction from Molecular Properties and Analytical Data Using an In-phase Deep Neural Network (Ip-DNN)

(2021) Atsushi Kurotani et al.   ACS Omega

COSMO-RS predictions of logP in the SAMPL7 blind challenge

(2021) Judith Warnau et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Application of Artificial Neural Networks to Predict the Intrinsic Solubility of Drug-Like Molecules

(2021) Elena M. Tosca et al.   Pharmaceutics

Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms

(2021) Zhuyifan Ye et al.   Journal of Cheminformatics

Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems

(2020) Sebastian Spicher et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades

(2020) Andreas H. Göller et al.   DRUG DISCOVERY TODAY

Findings of the Second Challenge to Predict Aqueous Solubility

(2020) Antonio Llinas et al.   Journal of Chemical Information and Modeling

First-Principles Prediction of Surface Wetting

(2020) M. P. Andersson et al.   LANGMUIR

Alchemical Free-Energy Calculations by Multiple-Replica λ-Dynamics: The Conveyor Belt Thermodynamic Integration Scheme

(2019) David F. Hahn et al.   Journal of Chemical Theory and Computation

Solubility Challenge Revisited after Ten Years, with Multilab Shake-Flask Data, Using Tight (SD ∼ 0.17 log) and Loose (SD ∼ 0.62 log) Test Sets

(2019) Antonio Llinas et al.   Journal of Chemical Information and Modeling

Infinite Dilution Activity Coefficients as Constraints for Force Field Parametrization and Method Development

(2019) Guilherme Duarte Ramos Matos et al.   Journal of Chemical Theory and Computation

Prediction of aqueous solubility of compounds based on neural network

(2019) Tong Deng et al.   MOLECULAR PHYSICS

Estimating human ADME properties, pharmacokinetic parameters and likely clinical dose in drug discovery

(2019) Adam J. Lucas et al.   Expert Opinion on Drug Discovery

In silico prediction of dermal absorption of pesticides – an evaluation of selected models against results from in vitro testing

(2019) D. Eleftheriadou et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Evaluating the Role of Solubility in Oral Absorption of Poorly Water‐Soluble Drugs Using Physiologically‐Based Pharmacokinetic Modeling

(2019) Christina Fink et al.   CLINICAL PHARMACOLOGY & THERAPEUTICS

COSMO-RS based predictions for the SAMPL6 logP challenge

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

The Effects of Polymorphism on Physicochemical Properties and Pharmacodynamics of Solid Drugs

(2018) Yanan Zhou et al.   CURRENT PHARMACEUTICAL DESIGN

Accurate lattice energies of organic molecular crystals from periodic turbomole calculations

(2018) Hannes Konrad Buchholz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges

(2018) Maximiliano Riquelme et al.   Journal of Chemical Information and Modeling

Force Field Benchmark of Amino Acids. 2. Partition Coefficients between Water and Organic Solvents

(2018) Haiyang Zhang et al.   Journal of Chemical Information and Modeling

Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database

(2017) Guilherme Duarte Ramos Matos et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Is the Solution Activity Derivative Sufficient to Parametrize Ion–Ion Interactions? Ions for TIP5P Water

(2017) Vahid Satarifard et al.   Journal of Chemical Theory and Computation

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)

(2017) Stefan Grimme et al.   Journal of Chemical Theory and Computation

Drug Design and Discovery: Principles and Applications

(2017) Shu-Feng Zhou et al.   MOLECULES

Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions

(2017) Sadra Kashefolgheta et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension

(2017) Elena R. Remesal et al.   THEORETICAL CHEMISTRY ACCOUNTS

The COSMO and COSMO-RS solvation models

(2017) Andreas Klamt   Wiley Interdisciplinary Reviews-Computational Molecular Science

COSMO-RS for aqueous solvation and interfaces

(2016) Andreas Klamt   FLUID PHASE EQUILIBRIA

Are the Sublimation Thermodynamics of Organic Molecules Predictable?

(2016) James L. McDonagh et al.   Journal of Chemical Information and Modeling

Replica exchange enveloping distribution sampling (RE-EDS): A robust method to estimate multiple free-energy differences from a single simulation

(2016) Dominik Sidler et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/Water

(2016) Caitlin C. Bannan et al.   Journal of Chemical Theory and Computation

Effects of a More Accurate Polarizable Hamiltonian on Polymorph Free Energies Computed Efficiently by Reweighting Point-Charge Potentials

(2016) Eric C. Dybeck et al.   Journal of Chemical Theory and Computation

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

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

Force Field Benchmark of Organic Liquids. 2. Gibbs Energy of Solvation

(2015) Jin Zhang et al.   Journal of Chemical Information and Modeling

Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation

(2015) Sereina Riniker et al.   Journal of Chemical Information and Modeling

Low solubility in drug development: de-convoluting the relative importance of solvation and crystal packing

(2015) Robert Docherty et al.   JOURNAL OF PHARMACY AND PHARMACOLOGY

Major Source of Error in QSPR Prediction of Intrinsic Thermodynamic Solubility of Drugs: Solid vs Nonsolid State Contributions?

(2015) Yuriy A. Abramov   MOLECULAR PHARMACEUTICS

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

First-Principles Prediction of Liquid/Liquid Interfacial Tension

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

Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation

(2014) Yinglong Miao et al.   Journal of Chemical Theory and Computation

Predicting crystal structures of organic compounds

(2013) Sarah L. Price   CHEMICAL SOCIETY REVIEWS

Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules

(2013) Alessandro Lusci et al.   Journal of Chemical Information and Modeling

Aqueous Solubility Prediction: Do Crystal Lattice Interactions Help?

(2013) Maryam Salahinejad et al.   MOLECULAR PHARMACEUTICS

COSMOquick: A Novel Interface for Fast σ-Profile Composition and Its Application to COSMO-RS Solvent Screening Using Multiple Reference Solvents

(2012) Christoph Loschen et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Capturing the Crystal: Prediction of Enthalpy of Sublimation, Crystal Lattice Energy, and Melting Points of Organic Compounds

(2012) Maryam Salahinejad et al.   Journal of Chemical Information and Modeling

First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

(2012) David S. Palmer et al.   Journal of Chemical Theory and Computation

Estimation of the solubility parameters of model plant surfaces and agrochemicals: a valuable tool for understanding plant surface interactions

(2012) Mohamed Khayet et al.   Theoretical Biology and Medical Modelling

Improved Binding Free Energy Predictions from Single-Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange

(2011) Ilja V. Khavrutskii et al.   Journal of Chemical Theory and Computation

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

(2011) Iurii Sushko et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The COSMO and COSMO-RS solvation models

(2011) Andreas Klamt   Wiley Interdisciplinary Reviews-Computational Molecular Science

Blind prediction test of free energies of hydration with COSMO-RS

(2010) Andreas Klamt et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Predicting Organic Crystal Lattice Energies with Chemical Accuracy

(2010) Gregory J. O. Beran et al.   Journal of Physical Chemistry Letters

New Developments in Hydrogen Bonding Acidity and Basicity of Small Organic Molecules for the Prediction of Physical and ADMET Properties. Part 2. The Universal Solvation Equation

(2009) Polina V. Oliferenko et al.   Journal of Chemical Information and Modeling

Comparison of three enveloping distribution sampling Hamiltonians for the estimation of multiple free energy differences from a single simulation

(2009) Clara D. Christ et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Prediction of drug solubility in mixed solvents using computed Abraham parameters

(2009) A. Jouyban et al.   JOURNAL OF MOLECULAR LIQUIDS

Prediction of Solubility of Drugs and Other Compounds in Organic Solvents

(2009) Michael H. Abraham et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism

(2008) Sarah (Sally) L. Price   ACCOUNTS OF CHEMICAL RESEARCH

Multiple free energies from a single simulation: Extending enveloping distribution sampling to nonoverlapping phase-space distributions

(2008) Clara D. Christ et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle

(2008) David S. Palmer et al.   MOLECULAR PHARMACEUTICS