Offers ab-initio electronic
Solid State Ab initio
VASP is for atomic scale materials modelling, and quantum-mechanical molecular dynamics, from first principles.
Universal tool for predictive property calculation of liquids, and combines quantum chemistry and thermodynamics including co-crystal screening.
Atomistic-scale simulation and
modelling of materials.
Metallurgy / Thermodynamics
MatCalc is a software package for computer simulation of phase transformation and microstructure evolution in metallic systems.
Docking & Scaffold Hopping
SeeSAR is a interactive, visual prioritization tool. Structure-based design supports a multi-parameter optimization to success,
Software solutions for small molecule design, optimisation and data analysis.
CDD Vault is a complete platform for drug discovery informatics, hosted through an intuitive web interface.
REAL Space Navigator is the world's largest, ultra-fast searchable chemical space developed in collaboration with Enamine Ltd.