High-throughput Virtual Library Screening

High-throughput virtual screening (HTVS) enables rapid, low-cost screening of significantly larger small molecule datasets, like ChemBridge or ChEMBL database, than feasible in experimental screenings.

Highlights of our HTVS service

• Target protein modeling/structure optimization
• Assistance in identifying druggable/active sites in your target protein
• With our unique HTVS technology, we can screen up to 1.5 million molecules per day
• Screening of high-demand libraries, including ChemBridge database (1.5M molecules), ChEMBL database (2.1M molecules), and ZINC-natural product library (175,000 molecules)
• Protein-ligand interaction profiler analysis of top-ranked lead molecules
• Assistance in selecting top molecules for experimental validations

Kinome-wide virtual screening (Virtual Kinase Profiling)

Kinase profiling is crucial for identification of selective and potent kinase inhibitors. Determining selectivity of kinase inhibitors play a vital role in the novel drug discovery process. Experimental kinase profiling of large number of lead candidates is time consuming. Our virtual kinase profiling reduces time and effort, at the same time is cost effective. We have developed an automated protocol for structure-based kinome-wide virtual screening of target small molecules and our protocol is lauded by many of our clients.

Highlights of Kinome-wide virtual screening

• 3D-structure optimization of target ligands
• Target small molecules will be screened against our extensive kinase panel with more than 300 kinase structures, including active and inactive conformations, to identify binding free energies.
• Capacity to screen more than 25 molecules/300 kinases per day
• Results generation in multiple formats

Microsecond scale molecular dynamic simulations

Molecular dynamic simulations provide useful insights into understanding protein biology and mechanism of action. MD simulations can be applied to visualize large to subtle conformational changes in proteins pertaining to its activity. For our clients, we perform cutomized molecular dynamic simulations of target molecular systems, using GROMACS simulation package. Our expert bioinformatics team, based on project requirements, provides a complete set of results analysis for GROMACS MD simulation trajectories.

Categories of MD simulations

• MD simulation to visualize protein folding/unfolding due to various intrinsic and extrinsic factors, such as temperature, post-translational modifications, and mutations.
• MD simulation to visualize protein-ligand stability, and ligand induced structural changes to target protein structure.
• Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) calculations for predicting binding free energy of protein-ligand interactions.

We offer competitive pricing plans

For information on our service, cutomizing your project, and pricing plans, request a quote/estimate, or email us at info@sibiolead.com

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