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4Dshape+ Docking module predicts the most probable position of ligands in the binding site of macromolecules and constitutes the cornerstone for rational design guide to the lead optimization process.
The 4Dshape+ Docking module distinguishes itself from other docking methods in the fact that it encodes structural and pharmacophore information (4D-fingerprints) of known binding active ligands.
4Dshape+ Docking Module
High performance Docking software
4Dshape+ Docking module combines the chemical perception of the 4D-fingerprint pharmacophore model with flexible multiple queries shape-based similarity search to give an ultra fast pre-screening tool that can be smoothly integrated with molecular docking.
Researchers are able to use the 4Dshape+ Sim scoring function to re-evaluate docking poses, identify additional hits, and help to prioritize the lead compounds.
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The 4Dshape+ Docking distinguishes itself from other docking methods and continues to prove to be one of the most advanced and versatile suites for rational drug design by systematically prioritizing the pre-screened and docked molecules into its receptor followed by hybrid MD/QM simulations.
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Key features of 4Dshape+ Docking:
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Includes all features of 4Dshape+ sim module.
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Provides an optimal balance between accuracy and speed during the docking simulation.
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Combines the chemical and structural features of multiple binding ligands.
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Gives rise to a high performance docking workflow through direct interface to AMBER software for hybrid QM/MM simulations.
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Prioritizes binding molecules using QM/MM/GBSA methods for the Binding Free Energy calculation.
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Treats Sidechain residues of the protein target as flexible during the MD/QM simulations.
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Provides fast virtual screening and Docking-MD/QM workflow using multithreading on multi-core machines.
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Captures the chemical features of known active molecules (4D-fingerprints) and uses the multiple binding poses information to fit molecules with similar features.
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Uses a consensus of the 4D-fingerprints of multiple binding active molecules (from X-ray complexes or MD simulations) to screen large databases.
4Dshape+ Docking concept is based on the principle that similar active molecules should have similar binding pose and defined by a consensus of 4D-fingerprint.
For successful hit-to-lead generation, the Docking algorithm must be able to identify the most probable binding poses of the ligand during the fitting process and discerns the active molecules from the inactive.
The 4Dshape+ Docking algorithm combines the 4Dshape+ similarity algorithm and multiple queries binding pose during the single Docking process.
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