Drug design software package with high-speed screening calculation capabilities.
MolDesk Screening is a GUI program developed by Information Mathematical Bio Co., Ltd. for efficiently utilizing the molecular simulation system myPresto, which supports drug discovery. 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 selectively used 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) ■ Fast MD parallel calculations using MPI/GPU (NVIDIA CUDA) For more details, please refer to the catalog or feel free to contact us.
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basic information
【Function Overview】 ■ Input Files: pdb, mol2, sdf, mol - mol2 supports multi-mol2 format ■ Protein Editing - Addition of hydrogen atoms, removal of unnecessary parts, terminal processing, etc. - 40 types of amino acid conversions usable for epigenomic modifications ■ Compound Editing - Creation of new compounds or editing of existing molecules - Conversion from 2D structure to 3D structure, addition of hydrogen atoms, MOPAC7 charge generation, etc. ■ Structure Optimization, MD Calculations - Molecular structure optimization, MD calculations, addition of solvent and counter ions, etc. ■ Protein-Compound Docking - Specification of protein pockets, docking calculations, correction of docking structures based on solution NMR experimental signals ■ Exploration of Protein Ligand Binding Pockets ■ Virtual Screening - Docking score ranking, MTS method, machine learning MTS method, machine learning DSI method (no target protein required) (parallel computation) ■ Others *For more details, please refer to the catalog or feel free to contact us.
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Company information
Bio Modeling Research Co., Ltd. is a company that supports research in the life sciences field through IT technologies such as molecular simulation and molecular modeling. We provide support for the setup and utilization of molecular simulation environments for drug discovery, sell software for drug discovery support, sell molecular models, create computational programs for research, conduct data analysis, and support the organization of seminars.
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