Drag design software "MolDesk Screening"
Drug design software with high-speed screening calculation capabilities.
MolDesk Screening is a GUI program developed by Information Mathematical Bio Co., Ltd. to efficiently utilize the molecular simulation system myPresto for drug discovery support. MyPresto was developed as part of a commissioned project from the Ministry of Economy, Trade and Industry, NEDO, and AMED. In MolDesk Screening ver.1.1, virtual screening of 2 million compounds can be performed on a PC (8 parallel) in half a day to 2 days. During virtual screening, four different ranking methods—docking score order, MTS method, machine learning MTS method, and machine learning DSI method—can be used selectively depending on the situation. 【Features】 ■ Fast screening calculations executed in thread parallelism ■ Easy confirmation of docking poses for top compounds ■ High-precision pocket exploration using myPresto's Molsite ■ Ability to substitute amino acids in proteins with other amino acids (supports 40 types including chemically modified amino acids) ■ High-speed MD parallel calculations using MPI/GPU (NVIDIA CUDA) For more details, please refer to the catalog or feel free to contact us.
- Company：バイオモデリングリサーチ
- Price：Other
