Results 1 to 10 of about 3,170,537 (296)

DCPM-ADMET: fusion of dual-component pre-trained model and molecular fingerprints to enhance drug ADMET properties prediction [PDF]

Journal of Cheminformatics
The absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of drugs are critical to their efficacy and safety in clinical trials; however, traditional machine learning methods have limited generalization ability in ADMET ...
Leilei Zhang, Yuchen Zeng, Yue Qi, Kaili Jiang, Xiaofei Zhou, Lu Liang, Jianping Lin   +6 more
doaj   +2 more sources

LG-Transformer: learned-graph transformer framework enabling diverse physicochemical properties prediction toward fuel design [PDF]

Nature Communications
Green fuels are essential for decarbonizing transportation sectors, requiring accurate prediction of different physicochemical properties to optimize engine performance and emissions.
Jiabo Zhang, Xiang Lv, Hui An, Jing Li, Peng Han, Zhen Huang   +5 more
doaj   +2 more sources

Reliable Estimation of Prediction Uncertainty for Physicochemical Property Models [PDF]

Journal of Chemical Theory and Computation, 2017
The predictions of parameteric property models and their uncertainties are sensitive to systematic errors such as inconsistent reference data, parametric model assumptions, or inadequate computational methods. Here, we discuss the calibration of property models in the light of bootstrapping, a sampling method akin to Bayesian inference that can be ...
Jonny Proppe, Markus Reiher
exaly   +6 more sources

Transformers for molecular property prediction: domain adaptation efficiently improves performance [PDF]

Journal of Cheminformatics
Over the past six years, molecular transformer models have become a part of the computational toolbox for drug discovery. Most existing models are pre-trained on millions to billions of molecules from large-scale unlabeled datasets such as ZINC or ChEMBL.
Afnan Sultan, Max Rausch-Dupont, Shahrukh Khan, Olga Kalinina, Dietrich Klakow, Andrea Volkamer   +5 more
doaj   +2 more sources

THE SELECTION OF ARYLAMIDINOUREA ANTIMALARIALS BY THEIR PREDICTED PHYSICOCHEMICAL PROPERTIES [PDF]

British Journal of Pharmacology, 1974
A small group of arylamidinoureas for which the predicted physicochemical properties were widely spaced and uncorrelated was selected for study. The antimalarial activity of each compound was measured against three species of plasmodium. Three corresponding regression equations were calculated relating the potency of each compound to its predicted ...
R, Cranfield, P J, Goodford, F E, Norrington, W H, Richards, G C, Sheppey, S G, Williams   +5 more
openaire   +2 more sources

Predictions of Physicochemical Properties of Ionic Liquids with DFT [PDF]

Computation, 2016
Nowadays, density functional theory (DFT)-based high-throughput computational approach is becoming more efficient and, thus, attractive for finding advanced materials for electrochemical applications. In this work, we illustrate how theoretical models, computational methods, and informatics techniques can be put together to form a simple DFT-based ...
Karl Karu, Anton Ruzanov, Heigo Ers, Vladislav Ivanistsev, Isabel Lage-Estebanez, José Manuel García de la Vega   +5 more
openaire   +2 more sources

Machine Learning for Physicochemical Property Prediction of Complex Hydrocarbon Mixtures

Industrial & Engineering Chemistry Research, 2022
Machine learning has proven effective for predicting properties of pure compounds from molecular structures, but properties of mixtures, in particular oil fractions, are rarely dealt with. At best, the bulk properties are estimated based on pure compound properties, linear mixing rules, and a reconstructed composition of the feedstock.
Dobbelaere, Maarten R., Ureel, Yannick, Vermeire, Florence H., Tomme, Lowie, Stevens, Christian V., Van Geem, Kevin M.   +5 more
openaire   +2 more sources

Factors Influencing the Prediction Accuracy of Model Peptides in Reversed-Phase Liquid Chromatography

Separations, 2023
Hydrophobicity is an important physicochemical property of peptides in solution. As well as being strongly associated with peptide stability and aggregation, hydrophobicity governs the solution based chromatographic separation processes, specifically ...
Othman Al Musaimi, Oscar M. Mercado-Valenzo, Daryl R. Williams   +2 more
doaj   +1 more source

Computational identification of ubiquitylation sites from protein sequences

BMC Bioinformatics, 2008
Background Ubiquitylation plays an important role in regulating protein functions. Recently, experimental methods were developed toward effective identification of ubiquitylation sites.
Ho Shinn-Ying, Tung Chun-Wei
doaj   +1 more source

The VHSE-based prediction of proteasomal cleavage sites. [PDF]

PLoS ONE, 2013
Prediction of proteasomal cleavage sites has been a focus of computational biology. Up to date, the predictive methods are mostly based on nonlinear classifiers and variables with little physicochemical meanings.
Jiangan Xie, Zhiling Xu, Shangbo Zhou, Xianchao Pan, Shaoxi Cai, Li Yang, Hu Mei   +6 more
doaj   +1 more source