Results 81 to 90 of about 2,775 (180)

Machine Learning Techniques for Computational Characterization of Protein-Associated Small Molecules with Therapeutic Relevance. [PDF]

ACS Omega
Ali J, Aqib M, Ali Y, Malik MA.
europepmc   +1 more source

Partitioning Parameters of <i>N-</i>Nitrosamines: An Intercomparison of Determination Methods. [PDF]

J Phys Chem B
Bugher NA, Zheng JW, Wardle AS, Green WH, Plata DL.   +4 more
europepmc   +1 more source

CORAL: the prediction of biodegradation of organic compounds with optimal SMILES-based descriptors

Open Chemistry, 2012
Toropov Andrey, Toropova Alla, Lombardo Anna, Roncaglioni Alessandra, Brita Nicoletta, Stella Giovanni, Benfenati Emilio   +6 more
doaj   +1 more source

Can Ai Revolutionize Qspr Models for the Chemical Mixtures Hazards?

Chemical Engineering Transactions
The physical hazards of chemical mixtures are typically characterized using experimental tools that could benefit to be prioritized by using predictive methods.
Guillaume Fayet, Nour Helou, Patricia Rotureau   +2 more
doaj  

Modelling π-electron energy of benzenes via Zagreb psi indices. [PDF]

J Comput Aided Mol Des
Yamaç K.
europepmc   +1 more source

Synthesis, Biological Studies, and <i>In Silico</i>-Driven Design of 8-Aminoquinoline-Based Sulfonamide Derivatives as Potential Antioxidant and Antimicrobial Agents. [PDF]

Comput Struct Biotechnol J
Pingaew R, Worachartcheewan A, Prachayasittikul V, Cherdtrakulkiat R, Prachayasittikul S, Ruchirawat S, Prachayasittikul V.   +6 more
europepmc   +1 more source

QSPR analysis of anticancer drugs using the Euler-Sombor index and theoretical insights on its minimum value for unicyclic graphs. [PDF]

Sci Rep
Shetty S, Rakshith BR, Udupa NVS.
europepmc   +1 more source

Structure-efficiency relationship of access group antibiotics via SK chromatic descriptors. [PDF]

Front Chem
Rajambigai R, Praveen T, Ravi Sankar J.
europepmc   +1 more source

From graph theory to chemoinformatics: modified bond-based indices and a hypothesis-driven multi-task QSAR/QSPR benchmark. [PDF]

Sci Rep
Altairi A, Alhaj Z, Alsharafi M, Zeren Y.   +3 more
europepmc   +1 more source

Enhancing bioinformatics engineering by utilizing graph therapeutic properties for clinically approved antitoxin drugs in zoonotic diseases. [PDF]

Sci Rep
Imran M, Aqib M, Malik MA, Jutt S.
europepmc   +1 more source