Results 1 to 10 of about 37,292 (264)

Pharmacophore- and QSAR-guided discovery of natural product inhibitors targeting dehydrosqualene synthase in Staphylococcus aureus. [PDF]

PLoS One
Amorim J, Ortega S, Rodas R, Vélez L, Arteaga D, Carpio J.   +5 more
europepmc   +1 more source

Discovery of potent and highly selective sodium-dependent glucose cotransporter 2 (SGLT2) inhibitors for treating diabetic nephropathy. [PDF]

Front Pharmacol
Ni H, Geng Y, Xu S, Wang Y, Sun D, Wang F.   +5 more
europepmc   +1 more source

Integrated computational-based design of putative dual TrkA/TrkB agonists for Alzheimer's disease: pharmacophore modelling, docking, MM/GBSA, DFT and dynamics studies. [PDF]

Front Bioinform
Vignesh Pandi A, Malakar V, Jeyabalan JB, Sanjai M, Shevate K, Rajagopal K, Prashantha Kumar BR, Justin A.   +7 more
europepmc   +1 more source

Structure-Based Discovery of Glyoxalase-I Inhibitors: Evaluating the Role of Active Site Water Molecules. [PDF]

Drug Des Devel Ther
Anaam R, Isawi IH, Al-Balas Q.
europepmc   +1 more source

Exploring potential VEGF receptor 2 inhibitors: a molecular modeling and pharmacophore-based screening approach. [PDF]

Sci Rep
Mozzicafreddo M, Benfaremo D, Agarbati S, Clementi C, Paolini C, Svegliati Baroni S, Moroncini G.   +6 more
europepmc   +1 more source

In-silico identification and optimization of MMP-9 inhibitors for cerebral ischemia using structure based virtual screening, MD simulation, and binding free energy calculations. [PDF]

PLoS One
Zhang J, Zhang B, Feng H, Sheng C.
europepmc   +1 more source

A Multistep Computational Approach to Achieve a Complete Human 5-Lipoxygenase Structure and Provide a Pharmacophore Model for Further Drug Design. [PDF]

Mol Inform
Lombardo L, Agnello F, Gitto R, De Luca L.   +3 more
europepmc   +1 more source

Pharmacophore-driven kinase profiling applied to the PKIS2 chemogenomic dataset. [PDF]

Sci Rep
Bureau R, Lamotte JL, Cuissart B, Lepailleur A.   +3 more
europepmc   +1 more source

HIT101308137 and HIT104293658 nominate dual target chemotypes for PTPN1 and PTPN2 with preliminary selectivity in colorectal cancer cells. [PDF]

Front Chem
Huang C, Chen J, Chen R, Cao L.
europepmc   +1 more source

Integrating AI in Medicinal Chemistry for Accelerated Drug Discovery: A Comprehensive SAR (CSAR) Optimization Strategy and Discovery of Potent ALDH3A1 Inhibitors. [PDF]

J Med Chem
Jain S, Yasgar A, Dalal A, Nilova A, Davies M, Baljinnyam B, Qu Y, Denson JP, Esposito D, Tao D, Yang SM, Talley DC, Simeonov A, Martinez NJ, Rai G, Zakharov AV.   +15 more
europepmc   +1 more source