Results 41 to 50 of about 14,133 (217)
Grand challenges for cheminformatics [PDF]
Journal of Cheminformatics, 2009 Welcome to the Journal of Cheminformatics. We are proud to be associated with a field that has a history longer than most applied computational disciplines; that has elegantly solved so many basic (and not so basic) problems; that has a reputation for intellectual rigor and good-naturedness; that has hundreds of scholarly articles published; and that ...
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Reproducibility Pilot in the Journal of Cheminformatics
, 2023 I've been working on improving reproducibility in the field of cheminformatics for some time now. For example, I've written posts about making data from DrugBank and ChEMBL more actionable.
Charles Tapley Hoyt
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ToxicsThe ubiquity and environmental persistence of per- and polyfluoroalkyl substances (PFASs) have raised significant concerns about their detrimental effects on human health.
Aikaterini Theodori +4 more
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European Journal of Medicinal Chemistry Reports, 2022 Hypoxia is the prime component of tumor microenvironment that plays a pivotal role in cancer progression. Nitroaromatic compounds are known to enhance the sensitivity of hypoxic cells to ionizing radiation.
Priyanka De, Kunal Roy
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Cheminformatics Analysis and Modeling with MacrolactoneDB [PDF]
Scientific Reports, 2020 AbstractMacrolactones, macrocyclic lactones with at least twelve atoms within the core ring, include diverse natural products such as macrolides with potent bioactivities (e.g. antibiotics) and useful drug-like characteristics. We have developed MacrolactoneDB, which integrates nearly 14,000 existing macrolactones and their bioactivity information from
Zin, Phyo Phyo Kyaw +2 more
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QUIMIOINFORMÁTICA: UMA INTRODUÇÃO
Química NovaCheminformatics is an interdisciplinary field between chemistry and informatics, which has evolved considerably since its inception in the 1960s. Initially, the cheminformatics community dealt primarily with practical and technical aspects of chemical ...
Vinicius M. Alves +3 more
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Journal of Cheminformatics, 2019 Recently Bosc et al. (J Cheminform 11(1): 4, 2019), published an article describing a case study that directly compares conformal predictions with traditional QSAR methods for large-scale predictions of target-ligand binding. We consider this study to be
Damjan Krstajic
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, 2019 This repository is mainly to store programs written and used in my thesis project for my Master of Chemistry degree.
Andrew Cornell (5892917)
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Artificial Intelligence in the Life SciencesConformal Prediction (CP) is a distribution-free Machine Learning (ML) framework that has been developed in the last ∼25 years to provide well calibrated prediction subsets/intervals that include the true label with a user pre-defined probability, only ...
Mario Astigarraga +2 more
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ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals
Advanced Science, EarlyView.The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray +3 more
wiley +1 more source