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Journal of Computer-Aided Molecular Design|March 27, 2024
Benchmarking ANI potentials as a rescoring function and screening FDA drugs for SARS-CoV-2 MproIrem N Zengin, M Serdar Koca, Omer Tayfuroglu, et al.Journal of Computer-Aided Molecular Design|April 4, 2024
On the relevance of query definition in the performance of 3D ligand-based virtual screeningJavier Vázquez, Ricardo García, Paula Llinares, et al.Journal of Computer-Aided Molecular Design|February 16, 2024
Molecule auto-correction to facilitate molecular designAlan Kerstjens, Hans De WinterJournal of Computer-Aided Molecular Design|November 21, 2023
Binding of small molecule inhibitors to RNA polymerase-Spt5 complex impacts RNA and DNA stabilityAdan Gallardo, Bercem DutagaciJournal of Computer-Aided Molecular Design|October 5, 2023
The in silico identification of novel broad-spectrum antidotes for poisoning by organophosphate anticholinesterasesSohaib Habiballah, Janice Chambers, Edward Meek, et al.Journal of Computer-Aided Molecular Design|October 5, 2023
Mur ligase F as a new target for the flavonoids quercitrin, myricetin, and (-)-epicatechinMartina Hrast Rambaher, Irena Zdovc, Nina Kočevar Glavač, et al.Journal of Computer-Aided Molecular Design|August 5, 2023
Investigating the role of glycans in Omicron sub-lineages XBB.1.5 and XBB.1.16 binding to host receptor using molecular dynamics and binding free energy calculationsJaikee Kumar Singh, Jai Singh, Sandeep Kumar SrivastavaJournal of Computer-Aided Molecular Design|August 19, 2023
Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theoryIoannis Stylianakis, Nikolaos Zervos, Jenn-Huei Lii, et al.Journal of Computer-Aided Molecular Design|August 29, 2023
Discovery of novel and potent InhA direct inhibitors by ensemble docking-based virtual screening and biological assaysQianqian Zhang, Jianting Han, Yongchang Zhu, et al.Journal of Computer-Aided Molecular Design|June 27, 2023
Insight on the mechanism of hexameric Pseudin-4 against bacterial membrane-mimetic environmentA S Vinutha, R RajasekaranPageof 265