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Innovative Drug Discovery Assisted by integrating Artificial intelligence and multiple ligands shape-based Virtual screening

4Dshape+ solution combines innovative in silico High-Throughput Screening methods based on our disruptive 4D-fingerprints and AI machine learning algorithms to successfully identify hit and candidate molecules for clinical development. 

Chem Design Solutions 
Provides a new generation of in silico screening tools to efficiently address challenging problems across the drug discovery life cycle.

Hit Identification

Our developed 4Dshape+ similarity module reliably performs high throughput screening of large ligand databases (million small-molecule structures) to identify the next wave of hit candidates.

Key features of 4Dshape+  similarity:

- Uses a proprietary 4D-fingerprints algorithm of multiple query structures.

- Quickly locates plausible and unique pharmacophores of the active ligands in which pharmacophores from similar inactive ligands (decoys) are removed.

- Allows the ligands to be treated as flexible during the similarity search.

- Includes an on-the-fly tunable Scoring function to better suit the structural scaffolds of interest. 

- Provides a fast pre-screening tool that can be seamlessly  integrated with molecular docking.

Multiple CPUs/Cores
4Dshape+ platform take advantage of multiples CPU cores to significantly shorten the time of the screening process. 

Lead Optimization

The 4Dshape+ docking distinguishes itself from other docking methods and proves 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 using the hybrid MD/QM methods.

Key features of 4Dshape+  Docking:

-  Includes all features of the 4Dshape+ similarity module.

- Provides an optimal balance between accuracy and speed during the docking simulation.

- Combines the chemical and structural features of multiple binding ligands.

- Gives rise to a high performance docking software through direct interface to the AMBER software for MD simulations and binding free energy calculation using MD/QM-MM/GBSA methods.

Integrated Platform
The two modules of 4Dshape+ software are fully integrated in the complete package that covers all the stages of a pipeline for creating an efficient predictive model. 

AI Drug Discovery Platform

Chem Design Solutions provides an AI-Drug Discovery platform and expertise to increase the probability of success by applying data-driven approaches:

- Adds value to your research by designing advanced lead-like molecules that minimize unwanted off-target effects.

- Accelerates medicinal chemistry projects, target validation efforts and hit/lead finding and optimization.

- Brings key biological data, ligand database and receptor binding sites  together to design optimized molecules.

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