Chemical Computing Group supply state-of-the-art software for computational chemistry, ranging from fingerprinting and library design methods right through to protein homology modelling and docking methodologies.
CDD Vault by Collaborative Drug Discovery is a research informatics platform that enables scientists to intuitively organize and analyze both biological data and chemical structures, and to collaborate with partners through a secure web interface.
StarDrop from Optibrium is an ADMET prediction tool, and can compute a wide variety of physicochemical and ADMET properties. Models to predict ADMET parameters can be built using proprietary data, and partnerships with Cresset and Digital Chemistry link the Optibrium suite of software to bio-isostere replacement databases and to molecular field-based representation of structures.
Cresset’s molecular field-based modelling tools can be used to generate alignments of small molecules, create pharmacophore-like models to virtually screen for additional compounds to consider, and for scaffold-hopping.
CCDC offer various software tools, including Gold for state-of-the-art molecular docking and virtual screening, Relibase+ for searching for protein binding site similarity and the Cambridge Structural Database (CSD) of small molecule crystal structures which is an invaluable resource for experimental affirmation of small molecule conformation.
Molecular Forecaster’s IMPACTS software predicts Cyp450 metabolic liabilities using 3D docking to metabolic enzymes, transition state modelling and rule-based substrate reactivity prediction to predict sites of metabolism.