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Journal of Cheminformatics|July 5, 2016
Leveraging 3D chemical similarity, target and phenotypic data in the identification of drug-protein and drug-adverse effect associationsSantiago Vilar, George HripcsakJournal of Cheminformatics|July 30, 2021
Ensemble completeness in conformer sampling: the case of small macrocyclesLea Seep, Anne Bonin, Katharina Meier, et al.Journal of Cheminformatics|November 3, 2016
NEEMP: software for validation, accurate calculation and fast parameterization of EEM chargesTomáš Raček, Jana Pazúriková, Radka Svobodová Vařeková, et al.Journal of Cheminformatics|November 23, 2016
Similar compounds versus similar conformers: complementarity between PubChem 2-D and 3-D neighboring setsSunghwan Kim, Evan E Bolton, Stephen H BryantJournal of Cheminformatics|November 30, 2016
DRABAL: novel method to mine large high-throughput screening assays using Bayesian active learningOthman Soufan, Wail Ba-Alawi, Moataz Afeef, et al.Journal of Cheminformatics|December 13, 2016
Towards agile large-scale predictive modelling in drug discovery with flow-based programming design principlesSamuel Lampa, Jonathan Alvarsson, Ola SpjuthJournal of Cheminformatics|March 26, 2014
Feature combination networks for the interpretation of statistical machine learning models: application to Ames mutagenicitySamuel J Webb, Thierry Hanser, Brendan Howlin, et al.Journal of Cheminformatics|February 15, 2017
SkinSensDB: a curated database for skin sensitization assaysChia-Chi Wang, Ying-Chi Lin, Shan-Shan Wang, et al.Journal of Cheminformatics|February 21, 2017
Automatic procedure for generating symmetry adapted wavefunctionsMarcus Johansson, Valera VeryazovJournal of Cheminformatics|April 5, 2019
Methodology of aiQSAR: a group-specific approach to QSAR modellingKristijan Vukovic, Domenico Gadaleta, Emilio BenfenatiPageof 137