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Journal of Computer-Aided Molecular Design|February 22, 2021
A computer-aided approach to identify novel Leishmania major protein disulfide isomerase inhibitors for treatment of leishmaniasisNoureddine Ben Khalaf, Susie Pham, Giuseppe Romeo, et al.Journal of Computer-Aided Molecular Design|September 27, 2019
Blinded prediction of protein-ligand binding affinity using Amber thermodynamic integration for the 2018 D3R grand challenge 4Junjie Zou, Chuan Tian, Carlos SimmerlingJournal of Computer-Aided Molecular Design|November 9, 2018
pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragmentsMehtap Işık, Dorothy Levorse, Ariën S Rustenburg, et al.Journal of Computer-Aided Molecular Design|March 7, 2019
ToGo-WF: prediction of RNA tertiary structures and RNA-RNA/protein interactions using the KNIME workflowSatoshi Yamasaki, Takayuki Amemiya, Yukimitsu Yabuki, et al.Journal of Computer-Aided Molecular Design|March 11, 2014
Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulationsJacob I Monroe, Michael R ShirtsJournal of Computer-Aided Molecular Design|March 11, 2014
Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modelingWenbo Yu, Sirish Kaushik Lakkaraju, E Prabhu Raman, et al.Journal of Computer-Aided Molecular Design|March 12, 2014
Blind prediction of solvation free energies from the SAMPL4 challengeDavid L Mobley, Karisa L Wymer, Nathan M Lim, et al.Journal of Computer-Aided Molecular Design|April 30, 2014
MLP Tools: a PyMOL plugin for using the molecular lipophilicity potential in computer-aided drug designNils Oberhauser, Alessandra Nurisso, Pierre-Alain CarruptJournal of Computer-Aided Molecular Design|October 27, 2018
Could the presence of sodium ion influence the accuracy and precision of the ligand-posing in the human A2A adenosine receptor orthosteric binding site using a molecular docking approach? Insights from DockbenchEnrico Margiotta, Giuseppe Deganutti, Stefano MoroJournal of Computer-Aided Molecular Design|October 22, 2022
Enabling data-limited chemical bioactivity predictions through deep neural network transfer learningRuifeng Liu, Srinivas Laxminarayan, Jaques Reifman, et al.Pageof 265