Molecular Topological Feature Detection

Given any arbitrary organic molecule, our algorithm automatically determines topological areas of interest that could be suitable targets for active site or allosteric effects. These areas of interest can also, through our other algorithms, be assessed for interruption through cognate molecules.

Molecular Electrostatic Feature Detection

Given any arbitrary organic molecule, our algorithm automatically determines areas of interest due to charge distribution that could be suitable targets for active site or allosteric changes. Not only areas of interest can be identified, but also they can be assessed for interruption through cognate molecules.

Molecular pKA Estimation

Given any arbitrary organic molecule, our algorithm automatically determines pKa of hydrogens associated with certain common organic functional groups (OH, COOH, Phosphate, Amino, Phenol, etc). The algorithm also does empirical matching for simple/well-known molecules.

Molecular Domain Identification

Given any arbitrary organic molecule (e.g. protein structures), our algorithm automatically determines the sub-domains of the molecule, giving insight into how the molecule (e.g. protein) got formed.

Molecular Alignment

Given any two arbitrary organic mocules, our algorithms automatically determines alignments that are energy favorable or alignments that are coverage/distance favorable. For example, if there’s a target protein, and a library of candidate molecules (e.g. our library of FDA approved compounds) the platform allows energy, charge and dipole-moment based alignment and reporting of the best candidate molecules.

Molecular Functional Group Determination

Given any arbitrary organic molecule, our algorithm automatically identifies a large number of common functional groups.

Molecular H Insertion

A significant number of published protein structures in academia and industry are missing H atoms.


Our algorithm automatically analyzes molecules and recommends favorable H atom positions that are missing in these structures.


Molecular Library Matching

Given any arbitrary molecule, provides similarity matches (for both primary and sub-domains, against both primary and sub-domains) across a large library of publicly available molecular structures, including but not limited to a significant portion of FDA approved compounds.

Molecular Raytracing

A very lightweight embeddable library to render molecules. ARI originally crafted this to create visualizations from molecular interaction signals detected in super-computing centers. No GPUs are needed to use this library - increasing its versatility.

Molecular Symmetry Identification

Given any arbitrary organic molecule/protein structure, our algorithm automatically determines certain symmetries of the molecule.

DFT Structure and Energy Optimization

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. This is currently a simplified API service that uses external DFT package as our own DFT implementation is in the works.

Vibrational, Absorption and Emission Frequency Determination

Density Functional Theory (DFT) based vibrational, absorption and emission frequency determination. While we have our DFT implementation in the works, this is a simplified API to external DFT package that runs on our parallel computing infrastructure.

 

If you have a question or want to use our capabilities, please contact us!

 

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