Results 1 to 10 of about 258,817 (219)

VOC·BIO Library: An Integrated Platform for Published Aphid GC-MS Evidence, Biological Contexts, Cheminformatics and Exploratory OBP Docking. [PDF]

Insects
Alsufyani T, Hussain T, Alotaibi NJ.
europepmc   +1 more source

Subpocket-Aware Fragment-Based Docking Pipeline for Kinase Ligand Design: Methodology and a PKA Case Study. [PDF]

J Chem Inf Model
Buchthal K, Kramer PL, Hubach D, Bach G, Wagner N, Krieger J, Klöpper M, Daude M, Diederich WE, Volkamer A.   +9 more
europepmc   +1 more source

Peptidomics and Computational Docking Prioritize Candidate Peptide-Protein Associations Relevant to Upper-Gastrointestinal Biology in a Fermented Soy-Derived Postbiotic. [PDF]

Metabolites
Tremblay A, Harms C, Nankar A, Gupta R, Buko A, Tompkins TA.   +5 more
europepmc   +1 more source

Furanocoumarins from the Roots of <i>Cachrys cristata</i> DC.: Isolation, Anticholinesterase Activity, and Molecular Docking Studies. [PDF]

Turk J Pharm Sci
Kuran FK, Kuş C, Dolap ZE, Karavuş Kantemür ŞN, Öztürk KŞ, Altıparmak Ülbegi G, Miski M.   +6 more
europepmc   +1 more source

Investigating potential molecular mechanisms linking 6PPD-quinone exposure to Intervertebral Disc Degeneration: A network toxicology, molecular docking, and molecular dynamics simulation study. [PDF]

PLoS One
Yang B, Wang X, Zhuo L, Chen Y, He Q.
europepmc   +1 more source

The pan-African natural products library compounds oleanolic acid, poinsettifolin B, and rhuschalcone III disrupt SARS-CoV-2 spike-host ACE2 interactions and SARS-CoV-2 replication. [PDF]

BMC Pharmacol Toxicol
Tjegbe MJM, Onguéné PA, Bekono BD, Betow JY, Simoben CV, Cassel J, Salvino JM, Montaner LJ, Andrae-Marobela K, Ntie-Kang F, Tietjen I.   +10 more
europepmc   +1 more source

Large-scale prospective evaluation of co-folding across hundreds of Mac1-ligand complexes and three virtual screens. [PDF]

Elife
Kim J, Correy GJ, Hall BW, Rachman MM, Mailhot O, Togo T, Gonciarz RL, Jaishankar P, Neitz RJ, Hantz ER, Doruk YU, Stevens MGV, Diolaiti ME, Reid R, Gopalkrishnan S, Krogan NJ, Renslo AR, Ashworth A, Shoichet BK, Fraser JS.   +19 more
europepmc   +1 more source

Elucidating the toxicogenomic mechanisms of DBP exposure on Hepatocellular carcinoma through network toxicology and molecular docking analysis. [PDF]

PLoS One
Dai D, Yang N, Liu F, Chen X.
europepmc   +1 more source

A Cluster-Guided Screening Framework for Prioritizing Natural Product Candidates Against HIV-1 from the KNApSAcK Database. [PDF]

Pharmaceuticals (Basel)
Alqaaf M, Mamun MAA, Nasution AK, Islam ASMN, Supriyanti R, Ono N, Kanaya S, Altaf-Ul-Amin M.   +7 more
europepmc   +1 more source

New Asymmetric Transition Zone Centration Strategy for Refractive Corrections: Geometrical Background. [PDF]

Transl Vis Sci Technol
Verma S, Kang D, Gabric I, Arba Mosquera S.   +3 more
europepmc   +1 more source