Results 121 to 130 of about 15,312 (166)

QSAR modeling of anxiolytic activity taking into account the presence of keto- and enol-tautomers by balance of correlations with ideal slopes

Open Chemistry, 2011
Toropova Alla., Toropov Andrey, Benfenati Emilio, Gini Giuseppina, Leszczynska Danuta, Leszczynski Jerzy   +5 more
doaj   +1 more source

Discovery of novel FGFR1 inhibitors for oral squamous cell carcinoma using a multi-class QSAR model, virtual screening, and molecular dynamics simulations. [PDF]

BMC Cancer
Udeabor SE, Ishfaq M, Shah SJ, Khalid I, Baig F, Hamid MMM, Elfadeel ASA, Onwuka CI, Ali SAA, Mustafa MM.   +9 more
europepmc   +1 more source

In silico-driven identification of potent CDK9 inhibitors through bioisosteric replacement and multi-stage virtual screening. [PDF]

Sci Rep
Amorim J, Altamirano L, de Souza DS, Li C, Ejaz SA, Arévalo JC.   +5 more
europepmc   +1 more source

Beyond QSARs: Quantitative Knowledge-Activity Relationships (QKARs) for enhanced drug toxicity prediction. [PDF]

Toxicol Sci
Li T, Qu Y, Chen A, Thakkar S, Li D, Tong W.   +5 more
europepmc   +1 more source

Molecular Determinants of Per- and Polyfluoroalkyl Substances Binding to Estrogen Receptors. [PDF]

Toxics
Mada S, Jordan S, Mathew J, Loveranes C, Moran J, Ganesh H, Dakshanamurthy S.   +6 more
europepmc   +1 more source

In Silico Identification of Lepiotaprocerin C as a Promising PIM-1 Kinase Inhibitor: An Integrated Docking, Molecular Dynamics, MM/PBSA, QSAR, and ADMET Study. [PDF]

Bioinform Biol Insights
Ks K, Ibraheem FQ, Thapa S, Metri SM, Shaik S, Kurmi SPC, Chowdhury A, Mishra VK, T P.   +8 more
europepmc   +1 more source

Substituent and Ring-Number Effects on the Kinetics of PAH + OH Reactions: A QSAR-DOE Approach with Tunneling Corrections. [PDF]

Molecules
Parzych C, Baradyn M, Ratkiewicz A.
europepmc   +1 more source

Target fishing: from "needle in haystack" to "precise guidance"--new technology, new strategy and new opportunity. [PDF]

Front Pharmacol
Chen J, Guo Y, Shao J, Guo M, Zhu X.
europepmc   +1 more source

A comprehensive evaluation of advanced methods for identifying structural alerts using extensive toxicity data. [PDF]

J Cheminform
Wang NN, He YH, Li XL, Shi SH, Deng YC, Liu S, Cao DS.   +6 more
europepmc   +1 more source