Results 261 to 270 of about 74,344 (325)

A novel reactivity descriptor for MN4 molecular catalysts for the oxidation of 2-mercaptoethanol and of thioglycolic acid: The Electrochemical Hardness

Régis Rein, Ricardo Venegas, Ingrid Ponce, José H. Zagal   +3 more
openalex   +1 more source

Predicting drug solubility in binary solvent mixtures using graph convolutional networks: a comprehensive deep learning approach. [PDF]

Sci Rep
Amiri M, Khaleseh F.
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

On Characterizations of Molecular Descriptors and Entropies for Oxytocin and Cholic Acid Chemical Networks

Ghulam Mustafa, Muhammad Shoaib, Shahbaz Ali, Mohamad Nazri Husin   +3 more
openalex   +2 more sources

DFT-ML-Based Property Prediction of Transition Metal Complex Photosensitizers for Photodynamic Therapy. [PDF]

ACS Omega
Gao J, Dong Y, Qiu T, Sun W, Du J.
europepmc   +1 more source

Cut-SOAP: A Machine Learning Descriptor for Rapid Screening of Molecular Adsorption Energetics

Felipe V. Calderan, Karla F. Andriani, Priscilla Felício-Sousa, Gabriel A. Pinheiro, Juarez L. F. Da Silva, Marcos G. Quiles   +5 more
openalex   +1 more source

Development of Pesticide-Likeness Scores and Models for Predicting Pesticide Activity of Molecular Scaffolds with Machine Learning. [PDF]

ACS Omega
Sakai Y, Kaneko H.
europepmc   +1 more source