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Technology Asset


ARIScience's novel in silico platform, BioTD, leverages the power of High-Performance Computing (HPC) to drive breakthroughs in drug discovery and development. With its ability to simulate complex biological systems and predict the behavior of small molecules, BioTD represents a revolutionary step forward in the field of computational drug design. BioTD enables our AI driven quasi-quantum chemistry methodology (AI+QQ). Easily perform quantum chemistry-driven molecular optimization without the complexity of setting up in-house or cumbersome processes.


Discover areas of interest in organic molecules

Our algorithm automatically identifies areas of interest in organic molecules that could be used for active site or allosteric effects.

Align organic molecules

Automatically determine energy and coverage/distance favorable alignments of organic molecules to find the best candidate molecules for a target protein.

Render molecules

Our lightweight library renders molecules without the need for GPUs, making it versatile and accessible.

Identify charge distribution in organic molecules

Our algorithm identifies areas of interest in organic molecules due to charge distribution that could be used for active site or allosteric changes.

Insert H atoms

Analyze molecules and recommend favorable positions for missing H atoms in protein structures.

Match molecules

Provide similarity matches for both primary and sub-domains against a large library of publicly available molecular structures.

Determine vibrational, absorption, and emission frequencies

Our platform uses Density Functional Theory (DFT) to determine vibrational, absorption, and emission frequencies.

Identify functional groups

Identify a large number of common functional groups in organic molecules.

Identify symmetries in molecules

Automatically determine certain symmetries of organic molecules and protein structures.

Optimize molecular structures and energy

Easily perform Quantum Chemistry driven molecular optimization using published basis sets and Cartesian Gaussian Type Orbitals (CGTO) based Density Functional Theory routines without the complexity of setting up in-house processes.

Estimate pKa values

Estimate pKa values of hydrogens associated with certain organic functional groups and match simple and well-known molecules.

Identify sub-domains of organic molecules

Determine the sub-domains of organic molecules to provide insight into how the molecule was formed.

Learn More

Looking to enhance your molecular modeling and drug discovery efforts? Discover how BioTD can help you streamline your research and accelerate your results. Contact us today to learn more.

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