Results 201 to 210 of about 75,103 (257)

3D QSAR studies on ketoamides of human cathepsin K inhibitors based on two different alignment methods

, 2009
Xulin Pan, Ning‐Hua Tan, Guang‐Zhi Zeng, Huoqiang Huang, Yan He   +4 more
openalex   +1 more source

Integrated Machine Learning and Structure-Based Virtual Screening Identifies Natural Product Targeting 50S Ribosome Inhibitory Activity Against <i>Cutibacterium acnes</i>. [PDF]

Molecules
Liu J, Tong HHY, Zheng H, Lei MIF, Li S.
europepmc   +1 more source

Modeling Dona Flor and her two husbands: Discovery of novel HDAC6/AKT2 inhibitors for myeloid cancer treatment though QSAR modeling and virtual screening

Kronenberger, Thales
openalex   +1 more source

3D-QSAR Study of Benzodiazepines at Five Recombinant GABA_A/Benzodiazepine Receptor Subtypes

, 2004
LU Ai-jun, Bing Liu, Haibo Liu, Zhou Jia-Ju   +3 more
openalex   +2 more sources

Toward Environment-Sensitive Molecular Inference via Mixed Integer Linear Programming. [PDF]

ACS Omega
Zhu J, Takekida M, Azam NA, Haraguchi K, Zhao L, Akutsu T.   +5 more
europepmc   +1 more source

Machine Learning-Based QSAR Screening of Colombian Medicinal Flora for Potential Antiviral Compounds Against Dengue Virus: An In Silico Drug Discovery Approach. [PDF]

Pharmaceuticals (Basel)
Montenegro-Herrera SA, Sosa A, Echeverri-Jiménez I, Castaño-Valencia RS, Jerez-Valderrama AM.   +4 more
europepmc   +1 more source

Investigating the influence of data splitting on the predictive ability of QSAR/QSPR models

, 2011
Tomasz Puzyn, Aleksandra Mostrąg, Agnieszka Gajewicz, Michał Skrzyński, Andrew Worth   +4 more
openalex   +1 more source

Graph Neural Networks vs. Traditional QSAR: A Comprehensive Comparison for Multi-Label Molecular Odor Prediction. [PDF]

Molecules
Wen T, Cai X, Li J.
europepmc   +1 more source

Sombor indices in main group metal chemistry: Computational evaluation of bismuth(iii) iodide, oxide/silicate frameworks, and dendrimers for QSAR applications

Xiujun Zhang, Sadia Noureen, Saliha Kamran, Sobhy M. Ibrahim, Adnan Aslam   +4 more
openalex   +1 more source