High-Throughput Molecular 3D Structure Matching: AlphaC/S

Alpha (Algorithm for Pharmaceutical Industry) series software aims to provide professional computational simulation software for new drug research and development. AlphaC/S provide a high-throughput molecular 3D structure matching solution.

AlphaC is a small molecule 3D conformation generation software. It can efficiently generate multi conformation sets including potential bioactive conformations.

AlphaC has its own high-quality conformation compression technology, which reduces the disk space required for conformation storage by 500-1000 times. And it provides a solution for the storage and utilization of super large molecular conformation database.

The molecular conformation database generated by alphaC provides a basis for virtual screening (Alphas) based on 3D structure/pharmacophore similarity.

Alphas is a virtual screening software based on 3D structure/pharmacophore similarity, which is a ligand-based virtual screening method. Potential bioactive compounds can be identified quickly by molecule structure or pharmacophore.

AlphaS is applicable to the discovery of active molecules with novel structure, helping to break through patent protection or determine new patent protection scope.

The composite structure obtained from AlphaS can also be used for 3D-QSAR and molecular docking preparation.

There are CPU version and CPU/GPU hybrid version for AlphaS.