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HomeTechnical Services AI-driven Ultra High-throughput Virtual Screening

AI-driven Ultra High-throughput Virtual Screening

Drug potential with AI unlocked. Large-scale data screening streamlined.

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ADVANTAGES

Expert-led Team

Our team of seasoned experts offers high-quality and innovative drug discovery solutions.

Extensive Experience

Years of practical experience deliver reliable and precise drug development results.

Proprietary Algorithms

Utilize self-developed AI algorithms for ultra-high precision and discovery capabilities.

Fast screening

Accelerate your research with lightening-fast screening powered by AI.

AI-Aided Drug Discovery

Provided by TargetMol

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AI Boosts Large-Scale Virtual Screening

The success of virtual screening is closely tied to the scale of the compound library. A larger compound library offers more diverse chemical structures, increasing the likelihood of including compounds with affinity for a given target. However, virtual screening based on molecular docking requires significant computational resources, making it impractical to perform virtual screening on such a massive compound library using conventional hardware platforms.
AIDD (Artificial Intelligence in Drug Discovery) can accelerate virtual screening without compromising computational accuracy.

AI Boosts Large-Scale Virtual Screening

The PLANET model (Protein-Ligand Affinity prediction NETwork) takes the graph-represented 3D structure of the binding pocket on the target protein and the 2D chemical structure of the ligand molecule as input. This significantly accelerates virtual screening. Our team employs the PLANET model for the initial screening. Subsequently, the top 1-5% of compounds are subjected to further screening using molecular docking method.

*Comparison of GLIDE and PLANET for screening 19 million compounds

Advantages of “PLANET”

1. The time to take to screen certain amounts of compound database

Number of compounds	Screening period
19 million	2-3 weeks
48 million	4-6 weeks
6 billion	12-16 weeks

2. High precision & success rate

Targets	Number of molecules	EF 0.1%	EF 1%	EF 5%	EF 10%
BRD4	5739	29.4	23.7	10.5	6.5
HER2	2080	38.5	20.9	10.1	6.4
BCL2	946	540.2	80.6	17.4	8.9
ACE2	15	333.3	60	13.6	6.7
Spike Glycoprotein	23	695.6	73.9	18.3	9.6

PLANET paves the way, like a speedy train, Fast-tracking cures, no need to explain.

TargetMol | TargetMol Technology Services