Results 121 to 130 of about 17,150 (158)

Machine learning-enhanced nano-QSAR and multiscale modeling for predictive nanomedicine: applications in herbal therapeutics and neglected tropical diseases. [PDF]

Discov Nano
Abor EK, Addy HPK, Sarpong EA, Sam PK, Anning AS, Ghartey-Kwansah G, Armah FA.   +6 more
europepmc   +1 more source

Computational design and evaluation of tacrine-based carbamate derivatives as acetylcholinesterase inhibitors. [PDF]

RSC Adv
El Ouarti H, Toughzaoui A, Laourdani K, Drajou A, Dakhama A, Raza U, Bensaka M, M M Hamed L, Azzaoui K, Belkheir H, El-Harairy A, Moradi K, Ouammou A.   +12 more
europepmc   +1 more source

In Silico Prediction of Chronic Oral Reference Doses for PIANO Target Analytes. [PDF]

Toxics
Rockswold PD, Joseph GJ, Merrill EA, Waldron CS, Smith JS.   +4 more
europepmc   +1 more source

Integrated In Silico Discovery of Thymoquinone Analogs Targeting the Keap1-Nrf2 Pathway for Amyotrophic Lateral Sclerosis Therapy. [PDF]

ChemistryOpen
Nalicho JC, Mabeyo PE, Paluch AS, Paul L.   +3 more
europepmc   +1 more source

QSAR-Guided Virtual Screening and Molecular Dynamics Reveal Olaparib as a Repurposing Lead Against α-Synuclein Aggregation. [PDF]

Int J Mol Sci
Abdelsayed M, Boulaamane Y.
europepmc   +1 more source

scikit-fingerprints: A Python Library for Scikit-Learn-Compatible Molecular Fingerprints and Chemoinformatics. [PDF]

J Chem Inf Model
Adamczyk J, Staniszewski A.
europepmc   +1 more source

Pharmacological stratification of public bioactivity databases: a reusable, OECD-anchored curation and benchmarking framework demonstrated for opioid receptors.

Digit Discov
Nael MA, Alakonda LM, Ghosh A, Ward SJ, Liu Chen LY, Rajadhyaksha AM, Abou-Gharbia M, Elokely KM.   +7 more
europepmc   +1 more source

Integrated Virtual Screening and Molecular Electrostatic Surface Potential Descriptors for Predicting BACE1 Inhibitor Interactions in Alzheimer's Disease. [PDF]

ACS Omega
Alvarez-Ginarte Y, López R, García de la Vega JM, De Ema I, Alpízar-Pedraza D.   +4 more
europepmc   +1 more source

A Computational Framework for the Design and Development of Isoform Selective PI3Kα Inhibitors as Novel Anticancer Agents. [PDF]

Molecules
Jovanović M, Djikic-Stojsic T, Stanković B, Popovic-Nikolic M, Nikolic K.   +4 more
europepmc   +1 more source

QSAR-Guided In Silico Design of Piperazinylanthranilamide Factor Xa Inhibitors: Applicability-Domain Assessment, ADMET Profiling, Molecular Docking, Molecular Dynamics, and MM/GBSA. [PDF]

Int J Mol Sci
Gordon P, Janiak M, Gackowski M, Zielińska-Pisklak M, Szeleszczuk Ł.   +4 more
europepmc   +1 more source