ADMEWORKS
ModelBuilder
ADMEWORKS/ModelBuilder is a tool for building mathematical models that can later be used for predicting various chemical and biological properties of compounds.
ADMEWORKS ModelBuilder is a tool for building mathematical models that can later be used for predicting various chemical and biological properties of compounds.
The models are based on values of physicochemical, topological, geometrical, and electronic properties derived from the molecular structure - called descriptors.
Descriptor generator programs in ADMEWORKS ModelBuilder come mostly from ADAPT, the software system created by Peter Jurs and coworkers at the Pennsylvania State University to study molecular structure - biological activity relationships (SAR) and molecular structure - physicochemical property relationships (SPR) and from MOPAC.
ModelBuilder seamlessly integrates with ADMEWORKS Predictor. Models created in ModelBuilder are easily imported into ADMEWORKS Predictor, allowing a quick comparison of the models, and the selection of only the best ones.
Predictor
ADMEWORKS/Predictor is a high-speed virtual screening system intended for simultaneous evaluation of ADMET properties of compounds.
The system employs a number of models to predict ADMET properties. The models are based on values of topological, geometric, physicochemical and substructure descriptors derived from the molecular structures.
ADMEWORKS Predictor is a virtual screening system intended for evaluation of the ADMET properties of compounds. With ADMEWORKS Predictor it is possible to prioritize while simultaneously evaluating the ADME and the pharmaceutical properties.
By freely ranking the properties according to their relative importance, ADMEWORKS Predictor allows for a more focused screening of compounds, stressing only the properties that are of highest interest.
ADMEWORKS Predictor seamlessly integrates with ADMEWORKS ModelBuilder, which allows the creation of customized models to be used in predicting compound properties. Models created in ADMEWORKS ModelBuilder are easily imported into ADMEWORKS Predictor, allowing a quick comparison of the models, and the selection of only the best ones.
ADMEWORKS Predictor also provides support for legacy systems and models through a comprehensible interface, and is highly scalable by allowing integration with other third party computational tools.