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Journal of Computer-Aided Molecular Design|March 21, 2023
Efficient screening of protein-ligand complexes in lipid bilayers using LoCoMock scoreRikuri Morita, Yasuteru Shigeta, Ryuhei HaradaJournal of Computer-Aided Molecular Design|March 21, 2023
Improvement of multi-task learning by data enrichment: application for drug discoveryEkaterina A Sosnina, Sergey Sosnin, Maxim V FedorovJournal of Computer-Aided Molecular Design|August 4, 2016
Prospective evaluation of shape similarity based pose prediction method in D3R Grand Challenge 2015Ashutosh Kumar, Kam Y J ZhangJournal of Computer-Aided Molecular Design|August 13, 2016
Maximum common substructure-based Tversky index: an asymmetric hybrid similarity measureRyo Kunimoto, Martin Vogt, Jürgen BajorathJournal of Computer-Aided Molecular Design|August 5, 2016
A comparison of different functions for predicted protein model quality assessmentJuan Li, Huisheng FangJournal of Computer-Aided Molecular Design|August 5, 2022
Modeling receptor flexibility in the structure-based design of KRASG12C inhibitorsKai Zhu, Cui Li, Kingsley Y Wu, et al.Journal of Computer-Aided Molecular Design|December 9, 2025
Synthesis, characterization and density functional theory of a novel dichloro(2-(1-anthracene-9-ylmethyl)-1H-1,2,3-triazole-5-yl) pyridine)Cu(II) and polymeric dichloro(2-(1-anthracene-9-ylmethyl)-1H-1,2,3 -triazole-5-yl)pyridine) Cd(II) complexesK M Tawfiq, Ahmed A Ismail, S J Coles, et al.Journal of Computer-Aided Molecular Design|December 2, 2025
Exploring therapeutic targets for cryptococcosis: in silico and in vitro testing for isocitrate lyase (ICL1) potential inhibitorsGabriel Xavier, Eliete Costa Cruz, Rodrigo Santos de Oliveira, et al.Journal of Computer-Aided Molecular Design|January 22, 2026
Interpretable machine learning-driven QSAR modeling for coagulation factor X inhibitors: from molecular descriptors to predictive potencyAli Onur KayaJournal of Computer-Aided Molecular Design|January 9, 2026
Theoretical insights into the optoelectronic and charge-transfer characteristics of 5-(1H-1,2,4-triazol-1-yl)-2-thiophenecarboxylic acidMehmet Hanifi KebirogluPageof 265