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Journal of Computer-Aided Molecular Design|October 20, 2014
A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligandsÁdám A Kelemen, György G Ferenczy, György M KeserűJournal of Computer-Aided Molecular Design|August 25, 2014
Creating and virtually screening databases of fluorescently-labelled compounds for the discovery of target-specific molecular probesRhiannon L Kamstra, Saedeh Dadgar, John Wigg, et al.Journal of Computer-Aided Molecular Design|October 24, 2013
Computational analysis of local membrane propertiesVytautas Gapsys, Bert L de Groot, Rodolfo BrionesJournal of Computer-Aided Molecular Design|July 26, 2013
From data point timelines to a well curated data set, data mining of experimental data and chemical structure data from scientific articles, problems and possible solutionsVillu Ruusmann, Uko MaranJournal of Computer-Aided Molecular Design|October 20, 2017
Comparing pharmacophore models derived from crystallography and NMR ensemblesPhani Ghanakota, Heather A CarlsonJournal of Computer-Aided Molecular Design|November 28, 2017
Structure and dynamics of mesophilic variants from the homing endonuclease I-DmoIJosephine Alba, Maria Jose Marcaida, Jesus Prieto, et al.Journal of Computer-Aided Molecular Design|December 1, 2017
Bioactive focus in conformational ensembles: a pluralistic approachMatthew HabgoodJournal of Computer-Aided Molecular Design|December 28, 2017
A combined Fisher and Laplacian score for feature selection in QSAR based drug design using compounds with known and unknown activitiesMohammad Amin Valizade Hasanloei, Razieh Sheikhpour, Mehdi Agha Sarram, et al.Journal of Computer-Aided Molecular Design|May 12, 2012
Predicting the effects of amino acid replacements in peptide hormones on their binding affinities for class B GPCRs and application to the design of secretin receptor antagonistsJerez A Te, Maoqing Dong, Laurence J Miller, et al.Journal of Computer-Aided Molecular Design|May 12, 2012
Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glideMatthew P Repasky, Robert B Murphy, Jay L Banks, et al.Pageof 265