Predicts many kinds of biological activity for compounds from different chemical series based on their 2D structural formulas. PASS finds new targets mechanisms for some ligands. It can reveal new ligands for some biological targets. The tool can be used to analyze the occurrence, in a database, of compounds predicted to be active for a well-defined set of PASS activities.
Assesses bioactivities of ligands interacting with G protein-coupled receptors (GPCRs). WDL-RF is a web application based on a weighted deep learning (WDL) associated with a random forest (RF) regression model. The platform includes the possibility to install the software locally for allowing users to determine bioactivities of specific compounds against a GPCR target, elaborate their own virtual screening models or to create molecular fingerprints for new compounds.
Allows extraction of data from the ‘Open Pharmacological Space’ (OPS) developed by the Open PHACTS project. Collector is an application that extracts series of compounds from OPS, together with the result of pharmacological/toxicological experiments. The software applies customizable curation filters, produces series of compounds in a format well suited for the development of quantitative structure-activity relationships (QSAR models). It was used in the eTOX project for the development of QSAR models against targets considered of toxicological interest (anti-targets).
Consists of an approach to multiple kernel learning (MKL) in pairwise spaces. pairwiseMKL is a program based on a formulation of Kronecker decomposition of the centering operator which couples pairwise kernel weights optimization and pairwise model training. This software can be applied in quantitative drug bioactivity prediction to deduce anticancer potential of drug compounds or to determine drug-protein interactions.
Allows users to pre-screen small molecules for anti-human topoisomerase II (hTopoII) activity. HToPred can be applied as the first step screening in the identification of anti-hTopoII agents. It assists researchers to exploit the correlation between the molecular descriptors and the binding behaviour of small molecules with hTopoII.
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