Results 51 to 60 of about 697,276 (400)
Journal of Medicinal Chemistry, 2005 Molecular docking is widely used to predict novel lead compounds for drug discovery. Success depends on the quality of the docking scoring function, among other factors. An imperfect scoring function can mislead by predicting incorrect ligand geometries or by selecting nonbinding molecules over true ligands. These false-positive hits may be considered "
Brian K. Shoichet +2 more
openaire +3 more sources
Journal of Taibah University for Science, 2020 Carbonyl reductase 1 (CBR1), a short-chain dehydrogenase/reductase, is important in the phase I reduction of drugs. Glutathione (GSH) facilitates the access of low-affinity substrates to the CBR1 active site.
Mahmoud Kandeel, Abdullah Alzahrani
doaj +1 more source
Natural Products Targeting Liver X Receptors or Farnesoid X Receptor
Frontiers in Pharmacology, 2022 Nuclear receptors (NRs) are a superfamily of transcription factors induced by ligands and also function as integrators of hormonal and nutritional signals.
Jianglian She +9 more
doaj +1 more source
HADDOCK: a protein-protein docking approach based on biochemical or biophysical information.
Journal of the American Chemical Society, 2003 The structure determination of protein-protein complexes is a rather tedious and lengthy process, by both NMR and X-ray crystallography. Several methods based on docking to study protein complexes have also been well developed over the past few years ...
C. Dominguez, R. Boelens, A. Bonvin
semanticscholar +1 more source
Drug Repurposing: Deferasirox Inhibits the Anti-Apoptotic Activity of Mcl-1
Drug Design, Development and Therapy, 2021 Asma Bourafai-Aziez,1 Mohammed Benabderrahmane,2 Hippolyte Paysant,3,4 Louis-Bastien Weiswald,3,4 Laurent Poulain,3,4 Ludovic Carlier,5 Delphine Ravault,5 Marie Jouanne,2 Gaël Coadou,1 Hassan Oulyadi,1 Anne-Sophie Voisin-Chiret,2 Jana Sopková-
Bourafai-Aziez A +12 more
doaj
Synthesis and Evaluation of New 1,3,4-Thiadiazole Derivatives as Potent Antifungal Agents
Molecules, 2018 With the goal of obtaining a novel bioactive compound with significant antifungal activity, a series of 1,3,4-thiadiazole derivatives (3a⁻3l) were synthesized and characterized.
Ahmet Çağrı Karaburun +9 more
doaj +1 more source
Journal of Taibah University for Science, 2020 The COVID-19 pandemic caused by SARS-CoV-2 has started in December 2019 in Wuhan, China, and become a global health problem. The SARS-COV-2 main protease (Mpro) play a crucial role in the multiplication and control of virus activity. Therefore, we assume
Moujane Soumia +6 more
doaj +1 more source
Molecular Docking: Shifting Paradigms in Drug Discovery
International Journal of Molecular Sciences, 2019 Molecular docking is an established in silico structure-based method widely used in drug discovery. Docking enables the identification of novel compounds of therapeutic interest, predicting ligand-target interactions at a molecular level, or delineating ...
Luca Pinzi, G. Rastelli
semanticscholar +1 more source
Frontiers in Cell and Developmental Biology, 2022 Combined hormone drugs are the basis for orally administered contraception. However, they are associated with severe side effects that are even more impactful for women in developing countries, where resources are limited. The risk of side effects may be
Nataliia Stepanenko +9 more
doaj +1 more source
Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking? [PDF]
arXiv, 2023 Molecular docking, given a ligand molecule and a ligand binding site (called ``pocket'') on a protein, predicting the binding mode of the protein-ligand complex, is a widely used technique in drug design. Many deep learning models have been developed for molecular docking, while most existing deep learning models perform docking on the whole protein ...
arxiv