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Molecular docking and virtual screening with BioMolTech's Lead Finder software

Lead Finder is a software solution for virtual screening of candidate drug molecules and quantitative evaluation of interaction between protein and ligand molecules. Lead Finder ranks ligands by their predicted biological activity, determines 3D structures of protein-ligand complexes and estimates energy of ligand binding. Lead Finder's own docking algorithm enables fast processing of large libraries of compounds to guide the development of focused libraries with high enrichment of active compounds.

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Molecular docking and virtual screening with BioMolTech's Lead Finder software | biomoltech.com Reviews

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Lead Finder is a software solution for virtual screening of candidate drug molecules and quantitative evaluation of interaction between protein and ligand molecules. Lead Finder ranks ligands by their predicted biological activity, determines 3D structures of protein-ligand complexes and estimates energy of ligand binding. Lead Finder's own docking algorithm enables fast processing of large libraries of compounds to guide the development of focused libraries with high enrichment of active compounds.

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Molecular docking and virtual screening with BioMolTech's Lead Finder software | biomoltech.com Reviews

https://biomoltech.com

Lead Finder is a software solution for virtual screening of candidate drug molecules and quantitative evaluation of interaction between protein and ligand molecules. Lead Finder ranks ligands by their predicted biological activity, determines 3D structures of protein-ligand complexes and estimates energy of ligand binding. Lead Finder's own docking algorithm enables fast processing of large libraries of compounds to guide the development of focused libraries with high enrichment of active compounds.

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biomoltech.com

1

Lead Finder: Request an Evaluation License

http://www.biomoltech.com/business/software_evaluation

Lead Finder is a commercial software product. Its operation requires a commercial license. As of April 20, 2016, Cresset BioMolecular Discovery Ltd. Is the exclusive distributor of Lead Finder software worldwide, except in Russia, Belarus and Kazakhstan. To inquire about obtaining a Lead Finder license, please contact Cresset. Or its authorised business partner near you. Evaluation of Lead Finder software is subject to Cresset. S software evaluation policies. Please contact Cresset.

2

BioMolTech Website: Did You Know This?

http://www.biomoltech.com/did_you_know

October 14, 2008: Green Fluorescent Protein (GFP), the protein that earned the 2008 Nobel Prize. For its discoverers, was a PDB Molecule of the Month in June 2003. Read more about exploring and improving GFP. On the PDB website. August 13, 2008: increased crowding by surrounding macromolecules causes the protein to dramatically change shape and reveal a hidden site recognized by antibodies used in Lyme disease diagnostics. The paper. Proc Natl. Acad. Sci. USA. DOI: 10.1073/pnas.0803672105.

3

Lead Finder: Frequently Asked Questions

http://www.biomoltech.com/support/technical_support/faq

How should ligand structure be represented for docking with Lead Finder as a 2D or 3D structure? Are both representations acceptable? A ligand structure must contain 3D coordinates for all of its atoms! Ideally, the 3D structure of a ligand must be optimized with one of the available 3D optimization programs. In addition, a 3D structure must be carefully prepared with respect to its protonation state and tautomeric forms of the ligand. The acceptable file formats are: mol, mol2, and sdf. What is the diff...

4

BioMolTech: News and Events

http://www.biomoltech.com/business/news_events

June 15, 2016. BioMolTech announced a strategic partnership with Cresset BioMolecular Discovery Ltd. To distribute BioMolTech protein preparation and docking software worldwide. See the press release. January 7, 2013. J Chem. Theory Comput. July 18, 2012. J Comput.-Aided Mol. Des. June 7, 2012. Lead Finder software is used to identify a novel class of Farnesoid X Receptor (FXR) agonists: Maura Marinozzi; Andrea Carotti; Emanuele Sansone; Antonio Macchiarulo; Emiliano Rosatelli; Roccaldo Sardella; Benedet...

5

Benchmarking Lead Finder’s Accuracy in Estimation of Binding Energy

http://www.biomoltech.com/science/benchmarking/binding_energy_prediction

Accuracy Of Binding Energy Estimations. Lead Finder uses a special type of scoring function to calculate free energy ofprotein-ligand binding. This scoring function includes all energy terms (described in Scoring function. Section) scaled with a set of coefficients that have been adjusted to fit experimentally measured binding energies. Kcal/mol for the training set and 1.5. Kcal/mol for the entire set of 330 protein-ligand complexes. About50% of all protein-ligand complexes fell into a±1. To make curren...

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Molecular docking and virtual screening with BioMolTech's Lead Finder software

In relentless pursuit of accuracy in. June 15, 2016. Announcing strategic partnership with Cresset. Lead Finder is a leading software for virtual screening of candidate drug molecules and quantitative evaluation of interaction between protein and ligand molecules. Lead Finder ranks ligands by their predicted biological activity, determines 3D structures of protein-ligand complexes and estimates energy of ligand binding. Lead Finder's unique docking algorithm enables fast processing of large libra...

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