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Dr Zsolt Zsoldos is the President and Chief Scientific Officer of SimBioSys, Inc. Prior to founding SimBioSys, Inc. in 1996, he was a post-doctoral fellow at the University of Leeds, at the Institute for Computer Applications in Molecular Sciences (ICAMS) where he worked under the supervision of Professor A. Peter Johnson. He has participated at many international conferences in the field of computational chemistry and has received numerous awards for his outstanding work (e.g. best poster prize at the Molecular Graphics and Modelling Society (MGMS) conference in Chicago, May 1995). He received a PhD in Computational Chemistry from the University of Leeds (UK), and graduated from the Eotvos Lorand University, Budapest (Hungary) with BSc and MSc in Computer Science.
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Combining methods for VHTS: ligand-based LASSO & structure-based eHiTS
Zsolt Zsoldos, SimBioSys
The primary goal of most virtual screening experiments is to find new lead compounds that can be progressed further down the drug discovery pipeline. One approach is to use a flexible ligand docking program to screen your complete molecular database to obtain the correct binding pose and estimated binding affinity. For large corporate databases (millions of structures) higher processing throughput may be desirable than the speed of current docking software on the market. An alternative to flexible ligand docking is the use of ligand-based similarity, pharmacophore, fingerprint or other QSAR descriptor based screening. These methods offer significantly faster speeds, but they do not provide 3D coordinates or estimated binding energies.
The eHiTS package from SimBioSys offers a seamless integration of two industry leading technologies to combine their strengths:
1. LASSO is a ligand based screening tool utilizing a novel conformation independent 3D QSAR descriptor, ideally suited for scaffold hopping. The filtering is based on counts of the same interacting surface point types (ISPT) that are used by the eHiTS scoring function. LASSO offers unprecedented speed of screening over a million ligands under 1 minute on a
single CPU.
2. The eHiTS flexible ligand docking engine offers a unique, continuously exhaustive search to cover all possible docking modes. Its fragment based approach offers additional speedup opportunities for VHTS screening of large compound libraries.
The combination of these state of the art algorithms and emerging hardware technologies offers the highest prediction accuracy 3D poses and binding energies at speeds exceeding traditional VHTS filters.
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