Results 91 to 100 of about 17,150 (158)

<i>In silico</i> design of novel indolinone-based anticancer agents and proposal of synthetic routes. [PDF]

Front Bioinform
Er-Rajy M, El Fadili M, Etabti H, Aziz A, Lenda F, Mujwar S, Chtita S, Samadi A, Elhallaoui M.   +8 more
europepmc   +1 more source

Structure-Guided Design of a Subnanomolar Dengue Virus NS4B Inhibitor. [PDF]

J Chem Inf Model
Laorsatiankul P, Baig MH, Chen S, Hassan M, Khan PR, Ramanjaneyulu M, Joong KC, Seong JY, Dong JJ, Haider S.   +9 more
europepmc   +1 more source

Validation Strategy Dominates Model Choice in Chronological QSAR Evaluation. [PDF]

J Chem Inf Model
Almendra F, Falcao AO.
europepmc   +1 more source

Molecular modeling design of antitrypanosomal pyrazolone derivatives targeting Chagas disease: QSAR, docking, molecular dynamics and free energy calculations. [PDF]

J Mol Model
Sousa KKF, Barbosa ABS, Cardoso FJB, Silva JRA, Molfetta FA.   +4 more
europepmc   +1 more source

A Nano-QSAR Model for the Cytotoxicity of Doxorubicin Prodrug Micelles in Multidrug-Resistant Cancer Cells. [PDF]

ACS Omega
Kurian S, Santiago R.
europepmc   +1 more source

MMP2Mol: a matched molecular pairs-based framework for ligand-based de novo drug design. [PDF]

Brief Bioinform
Chen D, Li H, Liu J, Jiang Y, Cao D, Liu S.   +5 more
europepmc   +1 more source

Quantitative Structure-Activity Relationship Approaches for Exploring the Anticancer Potential of Flavonoids. [PDF]

Chem Biodivers
Gupta M, Priya S, Ahmad J, Abass KS, Mishra A.   +4 more
europepmc   +1 more source

Modeling the Soil Dissipation Kinetics of Small Molecules. [PDF]

J Chem Inf Model
Scholz VA, Marchese Robinson R, Payvandi S, Hirte S, O'Riordan TJC, Kirchmair J.   +5 more
europepmc   +1 more source

Teaching computational toxicology as new approach methodologies in the era of next-generation risk assessment. [PDF]

Front Toxicol
Liu S, Li J, Tang D, Shao K, Xue Q, Carmichael PL, Pi J, Zhang Q.   +7 more
europepmc   +1 more source

Beyond the Score: Fixed-Budget Benchmarking of Virtual Screening Integration Strategies for Decision-Centric Drug Discovery. [PDF]

Int J Mol Sci
Tomarchio EG, Buccheri R, Rescifina A.
europepmc   +1 more source