Results 171 to 180 of about 25,555 (231)

Integrative Computational Approaches for the Discovery of Triazole-Based Urease Inhibitors: A Machine Learning, Virtual Screening, and Meta-Dynamics Framework. [PDF]

Int J Mol Sci
Ríos-Rozas SE, Morales N, Valdés-Muñoz E, Urra G, Flores-Morales CA, Farías-Abarca J, Hernández-Rodríguez EW, Palma JM, Osorio MI, Yáñez-Osses O, Morales-Quintana L, Suardíaz R, Bustos D.   +12 more
europepmc   +1 more source

Discovery and characterization of novel hematopoietic prostaglandin D synthase inhibitors from traditional Chinese medicine: the bioactive potential of dihydroberberine in treatments of Duchenne muscular dystrophy and inflammation-related diseases. [PDF]

J Enzyme Inhib Med Chem
Li CH, Tung MC, Tsai CK, Ju TC, Tseng TS.   +4 more
europepmc   +1 more source

A New Fragment-Based Pharmacophore Virtual Screening Workflow Identifies Potent Inhibitors of SARS-CoV-2 NSP13 Helicase. [PDF]

J Comput Chem
Doijen J, Xie J, Marsili S, Bains T, Mann MK, Abeywickrema P, Van den Broeck N, Permann C, Langer T, Ibis G, Mattelaer CA, Harvey J, van Raalte S, Fino R, Pande V, Peeters D, Patrick A, Van Damme E, van Vlijmen H, Van Loock M, Jacoby E.   +20 more
europepmc   +1 more source

Identification and Biological Validation of MMP-12 Inhibitors Guided by Pharmacophore-Based Virtual Screening and Docking Studies. [PDF]

ACS Omega
Almutairi S, Sabbah DA, Sweidan K, Hajjo R, Bardaweel SK.   +4 more
europepmc   +1 more source

A Pharmacophore-Based Method for Rapid and Accurate Virtual Screening of Antibody Libraries against Antigens. [PDF]

Mol Pharm
Williams CI, Mahmoudinobar F, Thompson DC, Davis JW, Kumar S.   +4 more
europepmc   +1 more source

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Pharmacophore modeling of cytochromes P450

Advanced Drug Delivery Reviews, 2002
Understanding the binding of ligands in the active site of a membrane-bound protein is difficult in the absence of a crystal structure. When these proteins are the enzymes involved in drug metabolism, it leaves little option but to use site-directed mutagenesis and in vitro studies to provide critical information relating to determinants of binding ...
Marcel J, de Groot, Sean, Ekins
openaire   +4 more sources

The Desferrithiocin Pharmacophore

Journal of Medicinal Chemistry, 1994
The (S)-desferrithiocin (DFT) skeleton is shown to be a useful pharmacophore on which to design orally effective iron chelators. While the study clearly indicates that formal reduction of the desazadesmethyldesferrithiocin thiazoline to a thiazolidine (6), expansion of the desmethyldesferrithiocin thiazoline to a thiazine (7), or substitution of the ...
R J, Bergeron, C Z, Liu, J S, McManis, M X, Xia, S E, Algee, J, Wiegand   +5 more
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Spirooxindoles as Potential Pharmacophores

Mini-Reviews in Medicinal Chemistry, 2017
The spiroindole heterocyclic scaffold is found in many natural products and has been identified as an important bioactive agent. Over the past few decades, various spiroindole-containing compounds have been reported to possess biological properties and hence found in the structure of many synthetic pharmaceuticals.
Siva S, Panda, Rachel A, Jones, Praveen, Bachawala, Prabhu P, Mohapatra   +3 more
openaire   +3 more sources

Structure-based pharmacophore modeling 1. Automated random pharmacophore model generation

Journal of Molecular Graphics and Modelling, 2023
Pharmacophores are three-dimensional arrangements of molecular features required for biological activity that are often used in virtual screening efforts to prioritize ligands for experimental testing. G protein-coupled receptors (GPCR) are integral membrane proteins of considerable interest as targets for ligand discovery and drug development.
Gregory L. Szwabowski, Judith A. Cole, Daniel L. Baker, Abby L. Parrill   +3 more
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