Semantic search engine specialized on scientific literature search. It combines our semantic analysis engine Sysa with a neural network specialized on the entire scientific literature (Pubmed data). Arise is not a lexical but a semantic search engine and allows you to move with ease in the sea of scientific publications.
Folden is a neural network dedicated to the prediction of the three-dimensional structure of proteins. Based on Alphafold, it has been extended to allow the study of protein-protein interactions
Ligand search based on electrotopological similarity. It is a drastic improvement in similarity search with a tool that embeds topological, flexibility and electronic aspects. Main use in drug repurposing.
Matisse is capable of calculating the similarity between binding pockets in terms of geometry and topology. It is used in drug repurposing and toxicity/selectivity assessment.
MD fragment based hierarchical lead optimizer. With Flocking it is possible to optimize a molecule to favor/disfavor its interaction with an entire library of receptors.
Semantic search engine specialized on patent literature. Extremely useful for prior art analysis.
AI tool for binding energy estimation that employs the molecular dynamics of water molecules on the surface of a receptor. Useful for the identification of binding sites and for an accurate calculation of the free energy variation in a binding process.
Tool to prepare experimental pdbs for subsequent calculations. Among other things, solvent, cofactors and irrelevant molecules that may be present are removed, missing hydrogens are added, pKs of residues are assigned, structure is relaxed…