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Journal of Computer-Aided Molecular Design|March 18, 2020
Exploring the inhibitory activity of valproic acid against the HDAC family using an MMGBSA approachYudibeth Sixto-López, Martiniano Bello, José Correa-BasurtoJournal of Computer-Aided Molecular Design|March 1, 2020
Enhancing reaction-based de novo design using a multi-label reaction class recommenderGian Marco Ghiandoni, Michael J Bodkin, Beining Chen, et al.Journal of Computer-Aided Molecular Design|March 1, 2020
Performing solvation free energy calculations in LAMMPS using the decoupling approachVikram Khanna, Jacob I Monroe, Michael F Doherty, et al.Journal of Computer-Aided Molecular Design|January 12, 2019
D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankingsZied Gaieb, Conor D Parks, Michael Chiu, et al.Journal of Computer-Aided Molecular Design|November 3, 2019
Focused Library Generator: case of Mdmx inhibitorsZhonghua Xia, Pavel Karpov, Grzegorz Popowicz, et al.Journal of Computer-Aided Molecular Design|November 3, 2019
Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 datasetEddy Elisée, Vytautas Gapsys, Nawel Mele, et al.Journal of Computer-Aided Molecular Design|November 28, 2019
Undersampling: case studies of flaviviral inhibitory activitiesStephen J Barigye, José Manuel García de la Vega, Juan A Castillo-GaritJournal of Computer-Aided Molecular Design|November 30, 2019
Simulation of MDM2 N-terminal domain conformational lability in the presence of imidazoline based inhibitors of MDM2-p53 protein-protein interactionMaxim Gureev, Daria Novikova, Tatyana Grigoreva, et al.Journal of Computer-Aided Molecular Design|December 4, 2019
Data structures for computational compound promiscuity analysis and exemplary applications to inhibitors of the human kinomeFilip Miljković, Jürgen BajorathJournal of Computer-Aided Molecular Design|February 14, 2020
How N-(pyridin-4-yl)pyridin-4-amine and its methyl and nitro derivatives are arranged in the interlayer space of zirconium sulfophenylphosphonate: a problem solved by experimental and calculation methodsPetr Kovář, Jakub Škoda, Miroslav Pospíšil, et al.Pageof 265