Interface for drug discovery support software myPresto MF myPresto v3.5-MF myPresto

Interface for drug discovery support software myPresto MF myPresto v3.5
Fearax Co., Ltd.

About This Product

MyPresto is a group of molecular simulation programs developed as part of a project commissioned by AMED, the Ministry of Economy, Trade and Industry, and NEDO.

A group of molecular simulation calculation programs created to support drug development.It converts the two-dimensional structure of a compound into a three-dimensional structure, and enables modeling of proteins, protein-drug docking, and in silico screening compared to conventional methods. It can be performed with high precision and high efficiency in a short time.

■myPresto results・Inhibitor of influenza virus RNA polymerase PA-PB1 complex (in collaboration with Professor Park, Yokohama City University)
・μ opioid receptor agonist (jointly with Company A)
・Pesticides (jointly with Company B)
・Prostaglandin D2 synthase inhibitor (in collaboration with Professor Inoue, Osaka University)
・Anti-malarial drug (in collaboration with Professor Inoue of Osaka University)
・cMet protein complex anticancer drug (in collaboration with Professor Matsumoto, Kanazawa University)
・TNF-α convertase inhibitor (jointly with Company C)
・Huntington's disease, Down syndrome-related protein complex inhibitor (Yokohama City University, Dr. Nishimura)
・Epigenome-related proteins (Research Institute for Advanced Science and Technology, University of Tokyo, Professor Kodama)
・In addition, more than 200 new active compounds were discovered against a total of 11 target proteins with a hit rate of 3 to 50%. Normally, computer screening is only effective for half of the targets, and the hit rate is said to be at most 10%. myPresto discovers hit compounds on targets treated with few misses, frequently recording hit rates in the 10% range. Success has been achieved with difficult targets such as protein and protein complex inhibitors.

■Molecular editing function・File download by PDBID
・Translation and rotation of atomic coordinates
・Copy/cut/paste of atomic data
・Clip display of molecular structure
・Create and edit new ligands
・Residue editing
・Addition of hydrogen atoms and missing atoms
・Solvent addition
・Counter ion addition (physiological saline concentration)
・Create topology file

■Docking simulation・Ligand flexible docking
・Position of receptor pocket can be specified graphically
・Delete probe points by mouse click
・Calculate docking of multiple ligands at once and draw the results
・Output structural data of receptor pocket/grid potential/ligand to file
・Sort docking results
・Delete unnecessary results

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Interface for drug discovery support software myPresto MF myPresto v3.5

Handling Company
Fearax Co., Ltd.

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1 Models of Interface for drug discovery support software myPresto MF myPresto v3.5

Image	Part Number	Price (excluding tax)	Memory	Hard disk	Network	OS	CPU
	MF myPresto	Available upon quote	2GB or more	200 MB or more, however, several hundred GB for storing calculation output	Gigabit Ethernet	Windows 10/11 Mac OS X 10.13 or later Rocky Linux 8/9 Red Hat Enterprise Linux 8/9	Intel Core 2 2.0GHz equivalent or higher

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About Company Handling This Product

Fearax Co., Ltd.

Japan

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Interface for drug discovery support software myPresto MF myPresto v3.5 Fearax Co., Ltd.

About This Product

■myPresto results

■Molecular editing function

■Docking simulation

1 Models of Interface for drug discovery support software myPresto MF myPresto v3.5

MF myPresto

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Interface for drug discovery support software myPresto MF myPresto v3.5
Fearax Co., Ltd.