Results 131 to 140 of about 16,010 (186)

QSAR-Guided and Fragment-Based Drug Design of Monoterpenoid Inhibitors Targeting Ebola Virus Glycoprotein. [PDF]

Int J Mol Sci
Ait Lahcen N, Liman W, Zekri S, Ait Lahcen A, Alanazi AS, Alanazi MM, Delaite C, Maatallah M, Cherqaoui D.   +8 more
europepmc   +1 more source

An Explainable 2D-QSAR Machine Learning Approach for Predicting COX-2 Inhibitory Activity Using Molecular Fingerprints. [PDF]

Pharmaceuticals (Basel)
Ouassaf M, Alhatlani BY.
europepmc   +1 more source

Discovery of Structurally Distinct Covalent KRAS G12C Inhibitor Scaffolds Through Large-Scale In Silico Screening and Experimental Validation. [PDF]

Cancers (Basel)
Weiss GJ, Loftus JC, Mallery DW, Tran NL.   +3 more
europepmc   +1 more source

Integrated In Silico Prioritization of Antidiabetic Phytochemicals from <i>Uvaria chamae</i> P. Beauv. Based on Docking, Induced-Fit Docking, QSAR, and ADMET Analyses. [PDF]

Molecules
Sovegnon T, Fagla SM, Legba BB, Lorent J, Quetin-Leclercq J, Ganfon H, Klotoe JR, Gbaguidi F, Dougnon V.   +8 more
europepmc   +1 more source

Virtual Screening of FDA-Approved Compounds: Exploring New Alternatives for HIV Treatment. [PDF]

ACS Omega
Martinez DP, Kremer FS.
europepmc   +1 more source

Use and Safety of Tyrphostin AG17 as a Stabilizer in Foods and Dietary Supplements Based on Toxicological Studies and QSAR Analysis. [PDF]

Foods
Garrido-Acosta O, Soto-Vázquez R, Marcelín-Jiménez G, García-Aguirre LJ.   +3 more
europepmc   +1 more source

Group‐Based QSAR (G‐QSAR): Mitigating Interpretation Challenges in QSAR [PDF]

QSAR and Combinatorial Science, 2009
AbstractSeveral approaches are widely being used as important tools for drug discovery. These approaches include Hansch method, Free‐Wilson method and conventional 2‐D/3‐D QSAR methods. The Hansch analysis assumes that substituents are independent of each other and does not include explicit interactions of groups.
Subhash Ajmani, Sudhir A Kulkarni
exaly   +2 more sources

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Mutagenicity: QSAR - quasi-QSAR - nano-QSAR

Mini-Reviews in Medicinal Chemistry, 2015
Mutagenic potential of biphenyl-4-amines and multi-walled carbon nanotubes (MWCNTs) have been modeled by optimal descriptors. The optimal descriptors are calculated with the Monte Carlo method by means of the CORAL software (http://www.insilico.eu/coral).
Alla Toropova, Andrey Toropov
openaire   +2 more sources