SLAS discovery : advancing life sciences R & D
Feb 3, 2024
The EUOS/SLAS challenge aimed to facilitate the development of reliable algorithms to predict the aqueous solubility of small molecules using experimental data from 100 K compounds. In total, hundred teams took part in the challenge to predict low, m...
Journal of agricultural and food chemistry
Apr 27, 2023
Flavor molecules are commonly used in the food industry to enhance product quality and consumer experiences but are associated with potential human health risks, highlighting the need for safer alternatives. To address these health-associated challen...
Accurate identification of compound-protein interactions (CPIs) in silico may deepen our understanding of the underlying mechanisms of drug action and thus remarkably facilitate drug discovery and development. Conventional similarity- or docking-base...
In this work we make predictions of several important molecular properties of academic and industrial importance to seek answers to two questions: 1) Can we apply efficient machine learning techniques, using inexpensive descriptors, to predict meltin...
BACKGROUND: Ontology-based enrichment analysis aids in the interpretation and understanding of large-scale biological data. Ontologies are hierarchies of biologically relevant groupings. Using ontology annotations, which link ontology classes to biol...
Support vector machines (SVMs) are among the most popular machine learning methods for compound classification and other chemoinformatics tasks such as, for example, the prediction of ligand-target pairs or compound activity profiles. Depending on th...
In this paper we demonstrate that Generative Topographic Mapping (GTM), a machine learning method traditionally used for data visualisation, can be efficiently applied to QSAR modelling using probability distribution functions (PDF) computed in the l...
SAR and QSAR in environmental research
Jan 14, 2015
P-glycoprotein (P-gp) is an ATP binding cassette (ABC) transporter that helps to protect several certain human organs from xenobiotic exposure. This efflux pump is also responsible for multi-drug resistance (MDR), an issue of the chemotherapy approac...
Journal of chemical information and modeling
Jan 13, 2015
Fingerprint methods applied to molecules have proven to be useful for similarity determination and as inputs to machine-learning models. Here, we present the development of a new fingerprint for chemical reactions and validate its usefulness in build...
High-throughput compound screening is time and resource consuming, and considerable effort is invested into screening compound libraries, profiling, and selecting the most promising candidates for further testing. Active-learning methods assist the s...