Allows molecular modeling and drug design. VLifeMDS is an integrated platform for computer aided drug design (CADD) and molecule discovery that enables users to perform functions required to pursue structure based as well as ligand-based discovery approaches. The software provides several features, including active site analysis, homology modeling, pharmacophore identification, virtual combinatorial library, docking, QSAR analysis, database querying, virtual screening, and automated workflows.
Performs automated rule-based taxonomic classification of chemical compounds. ClassyFire is a web-accessible computer program that allows automated rule-based structural classification of all known chemical entities. The software is built around a chemical taxonomy along with a fully annotated chemical ontology (ChemOnt) and a Chemical Classification Dictionary. The ClassyFire API allows users to programmatically access the web server for submitting queries, and retrieving classification results, as well as entity-related properties.
Facilitates cheminformatics analyses. Chembench can be used by researchers for curation, visualization, analysis, and modelling of chemo-genomics data. It is useful in chemical genomics, drug discovery, computational toxicology, and other fields. The tool contains robust model builders, property and activity predictors. It offers virtual libraries of available chemicals with predicted biological and drug-like properties and tools specialised for chemical library design.
Offers a platform for thermodynamic characterization. AFLOW-CHULL is an application which calculates the Ndimensional convex hull corresponding to an N-ary system. This program includes a feature set consisting of binary and ternary convex hull visualizations. It supplies four components: the periodic table, the visualization viewport, the selected entries list, and the comparison page.
Assists users with matched molecular pair analysis, fragmentation utilities, and molecular complexity metrics. MedChem TK is a cheminformatic toolkit that identifies matched molecular pairs. Matched pair transformations provide the ability to use alternate structure sources for the generation of leads and delta-property estimates based on the ensemble of matched structural pairs associated with each transformation.
Enables the detection of clusters representing similar structures in multiple molecular datasets. Molinspiration Clusterer supports two types of clustering: (i) a similarity-based clustering and (ii) a scaffold tree clustering. This program can be used as a standalone application or through a web browser. It provides features allowing the filtering of information of interest, such as the ability to set the needed level of similarity.