Results 1 to 10 of about 59,986 (298)

Antimalarial Drug Predictions Using Molecular Descriptors and Machine Learning against Plasmodium Falciparum. [PDF]

Biomolecules, 2021
Mswahili ME, Martin GL, Woo J, Choi GJ, Jeong YS.   +4 more
europepmc   +1 more source

Prediction of Protein Secondary Structures Based on Substructural Descriptors of Molecular Fragments

The accurate prediction of secondary structures of proteins (SSPs) is a critical challenge in molecular biology and structural bioinformatics. Despite recent advancements, this task remains complex and demands further exploration.
Alexey A. Lagunin, Dmitry A. Filimonov, Oleg S. Zakharov, Anastasia V. Rudik   +3 more
core   +1 more source

Comparative Study of Molecular Descriptors and AI-Based Embeddings for Toxicity Prediction. [PDF]

Chem Res Toxicol
Gray M, Wu L.
europepmc   +1 more source

Prediction of pH Value of Aqueous Acidic and Basic Deep Eutectic Solvent Using COSMO-RS σ Profiles' Molecular Descriptors. [PDF]

Molecules, 2022
Panić M, Radović M, Cvjetko Bubalo M, Radošević K, Rogošić M, Coutinho JAP, Radojčić Redovniković I, Jurinjak Tušek A.   +7 more
europepmc   +1 more source

Random molecular substructures as fragment-type descriptors

Journal of Cheminformatics, 2010
Batista José
doaj   +1 more source

Effect of Molecular Descriptors on the Development of Machine Learning Models for the Prediction of Yield Sooting Index. [PDF]

ACS Omega
Wang QD, Du L, Yao Q, Liang J, Wang BY, Zeng P, Xia ZX.   +6 more
europepmc   +1 more source

Predicting the aggregation number of cationic surfactants based on ANN-QSAR modeling approaches: understanding the impact of molecular descriptors on aggregation numbers. [PDF]

RSC Adv, 2022
Abdous B, Sajjadi SM, Bagheri A.
europepmc   +1 more source

Interpretable machine learning-driven QSAR modeling for coagulation factor X inhibitors: from molecular descriptors to predictive potency. [PDF]

J Comput Aided Mol Des
Kaya AO.
europepmc   +1 more source

Analysis of Biologics Molecular Descriptors towards Predictive Modelling for Protein Drug Development Using Time-Gated Raman Spectroscopy. [PDF]

Pharmaceutics, 2022
Itkonen J, Ghemtio L, Pellegrino D, Jokela Née Heinonen PJ, Xhaard H, Casteleijn MG.   +5 more
europepmc   +1 more source

Leveraging molecular descriptors and explainable machine learning for monomer conversion prediction in photoinduced electron transfer-reversible addition-fragmentation chain transfer polymerization. [PDF]

Sci Rep
Alemdag B, Kocaarslan A, Kabay G.
europepmc   +1 more source