Technology

We have developed a software solution platform (PRinS 3) to host multiple applications. This novel solution platform is designed to provide all modules for developing applications (APPs) for targeted solutions. Currently we have the drug design applications available in this platform. And we are working on a set of applications for materials. Some of these are listed in the pipeline section, and potential industry and users could ask us for early access. We also develop custom APPs on request from our customers.

Prescience in silico Solution Suite (PRinS3 )

Our platform (PRinS3) for scientific applications is a novel platform developed to host applications (APPs) to perform and provide solutions in healthcare, energy and materials domains.

We also develop APPs that are hosted on our platform for providing solutions to the industries working in materials, chemicals, energy, and pharmaceutical domains. Five applications for drug designing are available now: ChemIn for Cheminformatics, BioIn for Bioinformatics, SyMoG/AI for Artificial Intelligence driven synthetic molecules generator, X-HTVS for Multi-Target Multi-ligand high-throughput virtual screening and X-ESS for Multi-Target Multi-Ligand Enhanced Sampling screening.

The PRinS3 provides all the necessary technologies to run these APPs seamlessly. The platform consists of three technical divisions, 1. Data-Connector 2. Modules 3. Visualization tools.

Data-Connector

The Data-Connector supports the user to upload- download data, manage files, and connect to public clouds such as google cloud platform. It also manages all the local servers at the premise, high performance clusters, and automatically runs (and load balance) a large number of calculations . Data-Connector is a major component of PRinS3, as this is developed to aid users to scale up the number of calculations without any manual intervention and without any in-house computational resources.

Modules

The modules in PRinS3 are the simulation/computation engine for the APPs. The PRinS3 currently consists of QM, MD, MC, file conversion & analysis modules which can be called (integrated) in any APP. Mostly these modules are open-source, well tested, and scalable in high-performance computing (HPC) environments and public cloud.

Visualization tools

PRinS3 also hosts visualization tools which are used by the APPs for user interactions and the visualization of data and analysis of outputs. This layer of PRinS3 is currently hosting molecular visualizers and plotters.

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Pipeline

  • Material Property Predictor

    We are working on an application for computational prediction of material properties with high accuracy.

  • Phase Equilibria and sorption

    We provide an efficient Monte Carlo tool, based on smart algorithms, to predict phase equilibria and diagram of pure fluids and their mixtures in the presence of other components.

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  • Deep Learning suite for Drugs

    Drug discovery is an extremely long, expensive and challenging process. Our drug discovery pipeline of Apps aims to accelerate the development process that includes identifying new chemical entities (NCE) or rapid repurposing of drugs for direct therapeutic approaches.

  • Catalysis

    Finding a catalyst that can provide desired product with high selectivity and yield is often the beginning a many chemical/energy/material industries.