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 shape-fingerprint and AI machine learning algorithms to successfully identify hits and candidate molecules for optimization and repurposing strategies.
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.