[HTML][HTML] AK-score: accurate protein-ligand binding affinity prediction using an ensemble of 3D-convolutional neural networks
Accurate prediction of the binding affinity of a protein-ligand complex is essential for efficient
and successful rational drug design. Therefore, many binding affinity prediction methods …
and successful rational drug design. Therefore, many binding affinity prediction methods …
[HTML][HTML] Structure-based in silico approaches for drug discovery against Mycobacterium tuberculosis
ADH Kingdon, LJ Alderwick - Computational and Structural Biotechnology …, 2021 - Elsevier
Mycobacterium tuberculosis is the causative agent of TB and was estimated to cause 1.4
million death in 2019, alongside 10 million new infections. Drug resistance is a growing …
million death in 2019, alongside 10 million new infections. Drug resistance is a growing …
The interaction capabilities of phytoconstituents of ethanolic seed extract of cumin (Cuminum cyminum L.) with HMG‐CoA reductase to subside the …
H Chouhan, A Purohit, H Ram, S Chowdhury… - Food …, 2022 - Wiley Online Library
The aim of this study was to evaluate hypocholesterolemic potential of phytoconstituents of
ethanolic seed extract of cumin (Cuminum cyminum L.) by assessments of interaction …
ethanolic seed extract of cumin (Cuminum cyminum L.) by assessments of interaction …
[HTML][HTML] Molecular Periphery Design Allows Control of the New Nitrofurans Antimicrobial Selectivity
L Vinogradova, A Lukin, K Komarova, M Zhuravlev… - Molecules, 2024 - ncbi.nlm.nih.gov
A series of 13 new 3-substituted 5-(5-nitro-2-furyl)-1, 2, 4-oxadiazoles was synthesized from
different aminonitriles. All compounds were screened in the disc diffusion test at a 100 …
different aminonitriles. All compounds were screened in the disc diffusion test at a 100 …
[HTML][HTML] Local interaction density (LID), a fast and efficient tool to prioritize docking poses
Ligand docking at a protein site can be improved by prioritizing poses by similarity to
validated binding modes found in the crystal structures of ligand/protein complexes. The …
validated binding modes found in the crystal structures of ligand/protein complexes. The …
Computational determination of binding modes of 2-acetoxyphenylhept-2-ynyl sulfide to cyclooxygenase-2
W Wei, Y Chen, J Ma, D Xie, Y Zhou - Journal of Biomolecular …, 2020 - Taylor & Francis
Acetoxyphenylhept-2-ynyl sulfide (APHS) is a potent covalent inhibitor with cyclooxygenase-
2 (COX-2) selectivity. However, no crystal structure for APHS‒COX-2 complex has been …
2 (COX-2) selectivity. However, no crystal structure for APHS‒COX-2 complex has been …
Design und Synthese selektiver Nek1 Inhibitoren
J Pilakowski - tuprints.ulb.tu-darmstadt.de
Die NIMA-related kinase 1 (Nek1) ist eine von elf humanen Orthologen, der im Schimmelpilz
Aspergillus nidulans vorkommenden Never in Mitosis A Kinase. Nek1 spielt eine wichtige …
Aspergillus nidulans vorkommenden Never in Mitosis A Kinase. Nek1 spielt eine wichtige …