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Journal of Computer-Aided Molecular Design|January 4, 2021
Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?Dipankar Roy, Devjyoti Dutta, David S Wishart, et al.Journal of Computer-Aided Molecular Design|April 1, 1987
A molecular graphics study on structure-action relationships of calcium-antagonistic and agonistic 1,4-dihydropyridinesH D Höltje, S MarrerJournal of Computer-Aided Molecular Design|September 24, 2022
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenariosAndreas Tosstorff, Markus G Rudolph, Jason C Cole, et al.Journal of Computer-Aided Molecular Design|March 19, 2021
Prediction of activity cliffs on the basis of images using convolutional neural networksJaved Iqbal, Martin Vogt, Jürgen BajorathJournal of Computer-Aided Molecular Design|January 28, 2021
Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parametersJordan N Ehrman, Victoria T Lim, Caitlin C Bannan, et al.Journal of Computer-Aided Molecular Design|January 19, 2021
Testing automatic methods to predict free binding energy of host-guest complexes in SAMPL7 challengeDylan Serillon, Carles Bo, Xavier BarrilJournal of Computer-Aided Molecular Design|February 3, 2021
Structure-based identification of inhibitors disrupting the CD2-CD58 interactionsNeha Tripathi, Laurence Leherte, Daniel P Vercauteren, et al.Journal of Computer-Aided Molecular Design|October 1, 1987
A method for fast energy estimation and visualization of protein-ligand interactionN Tomioka, A Itai, Y IitakaJournal of Computer-Aided Molecular Design|October 1, 1987
Designing novel nicotinic agonists by searching a database of molecular shapesR P Sheridan, R VenkataraghavanJournal of Computer-Aided Molecular Design|October 1, 1987
Distance geometry analysis of ligand binding to drug receptor sitesG M Donné-Op den KelderPageof 263