High-quality and universal empirical atomic charges for chemoinformatics applications

How Does the Methodology of 3D Structure Preparation Influence the Quality of pKa Prediction?

(2015) Stanislav Geidl et al.   Journal of Chemical Information and Modeling

AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules

(2015) Crina-Maria Ionescu et al.   Journal of Cheminformatics

Rapid Calculation of Accurate Atomic Charges for Proteins via the Electronegativity Equalization Method

(2013) Crina-Maria Ionescu et al.   Journal of Chemical Information and Modeling

The ChEMBL bioactivity database: an update

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

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Meaningful Structural Descriptors from Charge Density

(2011) Dietmar Stalke    CHEMISTRY-A EUROPEAN JOURNAL

Predicting pKaValues of Substituted Phenols from Atomic Charges: Comparison of Different Quantum Mechanical Methods and Charge Distribution Schemes

(2011) Radka Svobodová Vařeková et al.   Journal of Chemical Information and Modeling

Toward Novel Universal Descriptors: Charge Fingerprints

(2009) Frank R. Burden et al.   Journal of Chemical Information and Modeling

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

A modified electronegativity equalization method for fast and accurate calculation of atomic charges in large biological molecules

(2009) Yongzhong Ouyang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Software news and updates electronegativity equalization method: Parameterization and validation for organic molecules using the Merz-Kollman-Singh charge distribution scheme

(2008) Zuzana Jiroušková et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY