AIMC Topic: Databases, Chemical
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Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation.
Molecular informatics
Jul 20, 2015
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...
Quantitative Regression Models for the Prediction of Chemical Properties by an Efficient Workflow.
Molecular informatics
Jul 14, 2015
Rapid safety assessment is more and more needed for the increasing chemicals both in chemical industries and regulators around the world. The traditional experimental methods couldn't meet the current demand any more. With the development of the info...
BiNChE: a web tool and library for chemical enrichment analysis based on the ChEBI ontology.
BMC bioinformatics
Feb 21, 2015
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...
Determination of Meta-Parameters for Support Vector Machine Linear Combinations.
Molecular informatics
Feb 17, 2015
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...
GTM-Based QSAR Models and Their Applicability Domains.
Molecular informatics
Feb 3, 2015
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...
Three- and four-class classification models for P-glycoprotein inhibitors using counter-propagation neural networks.
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...
Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity.
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...
Active-learning strategies in computer-assisted drug discovery.
Drug discovery today
Dec 9, 2014
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...
Data Exploration for Target Predictions Using Proprietary and Publicly Available Data Sets.
Chemical research in toxicology
May 19, 2025
When applying machine learning (ML) approaches for the prediction of bioactivity, it is common to collect data from different assays or sources and combine them into single data sets. However, depending on the data domains and sources from which thes...
PolyCrit: An Online Collaborative Platform for Polymer Characterization.
Journal of chromatography. A
May 10, 2025
Polymer liquid chromatography at critical conditions (LCCC) is a chromatographic separation condition achieved by carefully balancing the interaction of a polymer with stationary and mobile phases to make the elution time of a polymer in chromatograp...
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