Results 101 to 110 of about 14,133 (217)

Development of hybrid models by the integration of the read-across hypothesis with the QSAR framework for the assessment of developmental and reproductive toxicity (DART) tested according to OECD TG 414

Toxicology Reports
The governing laws mandate animal testing guidelines (TG) to assess the developmental and reproductive toxicity (DART) potential of new and current chemical compounds for the categorization, hazard identification, and labeling.
Sapna Kumari Pandey, Kunal Roy
doaj   +1 more source

Predicting Functional Diversity Within Enzyme Families: A Practical Perspective

ChemBioChem, Volume 27, Issue 19, 14 October 2026.
Integrating machine learning into enzyme discovery requires navigating the trade‐offs between data quantity and quality. This article provides a best‐practice framework for developing robust predictors, focusing on mitigating bias in biochemical datasets, implementing systematic “cold‐drug” validation strategies, and utilizing explainable artificial ...
Nika Sokolova, Kristina Haslinger
wiley   +1 more source

Transfer‐Aided Deep Learning for Life Cycle Assessment Prediction of Precursor Molecules

ChemSusChem, Volume 19, Issue 19, 14 October 2026.
Transfer learning from commercial prices of molecules was found to increase the accuracy of machine learning models’ predictions of the environmental impacts of manufacturing simple organic molecules. This effect was verified for three separate model architectures. To date the environmental impacts of production of most chemicals are unknown, hindering
Michael Y. Zhou, Frank Roschangar, Fabian Stiefel, Philip Schulze, Alexei A. Lapkin   +4 more
wiley   +1 more source

In Silico to In Cerebro—Development of the Orexin Receptor Antagonist “Photorexant” for Photomodulation In Vitro and in Mouse Brains

Angewandte Chemie International Edition, Volume 65, Issue 42, 12 October 2026.
Following a structure‐based design approach, photoswitchable derivatives of the FDA‐approved drug suvorexant were designed, docked, synthesized, and characterized pharmacologically at the orexin 1 and 2 receptors (OX1R and OX2R). Optimized “photorexant” showed up to an 11‐fold difference in IC50 between photoisomers, enabled dynamic and reversible ...
Marcus Angermann, Marie H. Deventer, Vicente Ledesma‐Martin, Nuno Martinho, Alix Flake, Silvia Mori, Angel Nuñez, Jaime Pignatelli, Rita C. Guedes, Christophe P. Stove, Michael Decker   +10 more
wiley   +1 more source

Rust for Cheminformatics

, 2020
Few decisions are more important in a software project than programming language. The choice often boils down to four factors: maturity; libraries; platforms; and tooling. For well-established languages, the choice is sometimes easy: JavaScript for client-side web development; Python for machine learning and numerical analysis; C/C++ for embedded ...
openaire   +1 more source

Cheminformatics methods.

, 2012
New associations discovered by cheminformatics methods. The Similarity Ensemble Approach (SEA) uses ligand similarity methods to discover potential new associations between drugs and targets. Reprinted with permission from [33].
Russ B. Altman (6158), Konrad J. Karczewski (107090), Roxana Daneshjou (107092)   +2 more
core   +1 more source

Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules [PDF]

, 2014
We present four models of solution free-energy prediction for druglike molecules utilizing cheminformatics descriptors and theoretically calculated thermodynamic values.
van Mourik, Tanja, James L. McDonagh, Tanja van Mourik (473039), De Ferrari, Luna; id_orcid, McDonagh, James L, Neetika Nath, John B. O. Mitchell, Neetika Nath (569834), De Ferrari, Luna, Luna De Ferrari (1312536), John B. O. Mitchell (22057), McDonagh, James, James L. McDonagh (1312533), Luna De Ferrari, Tanja van Mourik, Mitchell, John B O, Nath, Neetika, Mitchell, John B. O., Mitchell, John B. O.; id_orcid, van Mourik, Tanja; id_orcid   +19 more
core   +1 more source

Deriving general structure–activity/selectivity relationship patterns for different subfamilies of cyclin-dependent kinase inhibitors using machine learning methods

Scientific Reports
Cyclin-dependent kinases (CDKs) play essential roles in regulating the cell cycle and are among the most critical targets for cancer therapy and drug discovery.
Sara Kaveh, Ahmad Mani-Varnosfaderani, Marzieh Sadat Neiband   +2 more
doaj   +1 more source

Polypharmacy and Drug–Drug Interactions in Chronic Obstructive Pulmonary Disease: A Narrative Clinical Review

Pharmaceutics
Background: Chronic obstructive pulmonary disease (COPD) is commonly managed alongside multimorbidity, polypharmacy, recurrent treatment escalation, and older age, all of which increase vulnerability to drug–drug interactions (DDIs).
Maria-Medana Drăgoi, Florina-Diana Goldiș, Sabina-Oana Vasii, Daiana Colibășanu, Liana Suciu, Angela Caunii, Lucreția Udrescu   +6 more
doaj   +1 more source

cheminformatics

Citation: 'cheminformatics' in the IUPAC Compendium of Chemical Terminology, 5th ed.; International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.11421 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
openaire   +1 more source