Lead Finder — software for modeling protein-ligand interaction

Lead Finder software is a computational chemistry application for modeling protein-ligand interaction. Lead Finder can be used in molecular docking studies and for the quantitative evaluation of ligand binding and biological activity.

Lead Finder introduces three scoring functions optimized for the accurate prediction of 3D docked ligand poses, protein-ligand binding energy and rank-ordering active and inactive compounds in virtual screening experiments. Lead Finder is designed to satisfy needs of computational and medicinal chemists involved in the drug discovery process, pharmacologists and toxicologists involved in the modeling and evaluation of ADMET properties in silico, and biochemists and enzymologists working on enzyme specificity and rational enzyme design.

Please contact MolTech if you want to obtain evaluation version of Lead Finder software.

Build model — software preparing full-atomic models of protein structure

Build model is a tool for creating protein models and their preparation for docking. With this tool you can refine raw protein structure, add missing sidechains, assign protonation states of side chains at given pH, add missing hydrogen atoms, reconstruct crystallographically-related protein subunits and extract a reference ligand from the structure.

Build model uses novel graph-theory algorithms of pKas prediction and reconstruction of positions of hydrogens, and produces high-quality receptor models for structure-based drug design. Build model provides complete control over the process of protein model preparation, and is easily integrated into the drug discovery workflow.

Please contact MolTech to download evaluation version of Build Model.


Исследования осуществляются ООО Молекулярные технологии при грантовой поддержке Фонда Сколково

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