Prescience in silico Solution Suite (PRinS3) ®

Solution Driven Application Suite for Drugs and Materials Discovery




Discovering the Future: Creating solutions and paving the way for the new possibilities

Release of PRinS Version V.1.1.0: This update includes performance enhancements across the entire suite, bug fixes and added features.

PRinS: Drug Discovery

Cutting edge applications for Drug Design

Our PRinS Platform integrates three applications based on physics-based methods, machine learning and cloud computing to provide best in class, highly precise solutions for in silico drug development. Our high throughput methodology is designed to accelerate optimization, screening and evaluation of target based drug development.



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Multi-Target Multi-Ligand Enhance Sampling Screening

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(Artificial Intelligence - Synthetic Molecule Generator)

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Advanced Features of ChemIn

  • Integrated ChEMBL and Uniportkb-Swissprot database for searching chemicals based on targets.

  • Sequence similarity search for targets using NCBI-BLAST and FASTA

  • Expand chemical space with similarity search and AI.

  • Fully integrated SMILE structure search and conversions

Advanced Features of BioIn

  • Integrated RCSB database for searching targets

  • Clean target structures by deleting unwanted protein chains, ligands, ions, water.

  • Model missing residues and loops

  • Model numeric and alpha-numeric residue ID

  • Homology modelling for unknown structures

  • Adding various mutant to proteins

  • Clean/rectify target biomolecules for input in X-ESS

Advanced Features of X-ESS

  • Fully automated novel drug designing platform with state-of-the-art free energy of binding calculator
  • Provision for uploading 2D & 3D SDF file for ligands. The SDF files could contain multiple ligands in one file in 2D or 3D coordinates.
  • Auto-generation of multiple ligands into 3D PDB files with a pre-defined naming convention
  • Process flow includes docking, molecular dynamics (MD) and free energy calculations, all high throughput and parallel
  • Efficient scoring algorithms for screening at each stages.
  • Choose Protein, Nucleic Acid and Peptides as target and small molecules, peptides, peptoids as ligand
  • High throughput calculations for Target and Ligands; screen multiple targets and ligands in parallel
  • Fast MD Engine (supported by GROMACS) for biomolecules is integrated
  • Meta-dynamics for free energy of binding predictions for higher selectivity of the ligands toward the targets
  • Interactive GUI for visualization of structure, interacting residues and ligand; ready plots for energy, H-bond, free energy and scoring
  • Get full control of the calculations through advanced parameter sections, otherwise highly tested default values are incorporated
  • Run calculations in local machine, in-house server, HPC, and on public cloud directly from the interface
  • All post processing is done at server side and users get access to all the raw data for any additional analysis, visualization and post processing
  • Standard Force fields are integrated, ligand force fields can be generated from the interface using well tested opensource algorithms
  • Customized force fields in bulk numbers can be obtained from prescience team on-demand

Features of SyMoG/AI: Artificial Intelligence-Synthetic Molecule Generator

  • SyMoG/AI is a state of the art Artificial Intelligence-based molecules generator

  • Following 7 pre-trained models for drug targets are available
    • Kinase
    • Electrochemical Transporter
    • Phosphodiesterases
    • Nuclear Receptor
    • Reductase
    • Cytochrome P450
    • DRD2
  • Graphical Neural Network based AI model implemented

  • Graphical Neural Network based AI model implemented

  • All post-processing is done at the server-side and users can visualize the structural similarity between inputs and AI-generated compounds

  • Clustering of the generated compounds based on scaffolds/motifs and creation of compound libraries as per selected scaffold

  • Users get access to all the raw data for any additional analysis, visualization and post processing

  • Users can export the structures of AI-generated compounds, input compounds, the scaffold-based clusters of the compounds in PDB, image, and pdf format
  • Now users could request for addition of new customized pre-trained models to this App via email:

Key Features of PRinS

Integrated Platform Provides Ready Solutions

PRinS is a new age platform developed to host applications (APPs) to perform the scientific computations and directly provide solutions. Scientific solutions are designed for industries working in materials, chemicals, energy, and pharmaceutical domains.

Ready Visualization of Structures and Data

The visualization tools for structures and plotting interfaces for data are integrated in PRinS3. These tools are utilized by each of the applications to visualize every step of the process flow towards the solutions. The user interventions are limited, and the graphs/structures generated are high quality.

High Throughput Calculation

Our platform PRinS is inherently high throughput. The integrated process is built such a way so that all users can perform high throughput calculations for drug and materials design in fully automated way. All our applications and solution are therefore ready to produce meaningful results obtained from large set of calculations.

At Scale - High Performance Computing

The PRinS provides users easy access from the interface to their high performance computing infrastructure and helps in managing all the calculations in parallel. The calculations scale automatically according to the size of the infrastructure. Calculations can be executed in hybrid i.e., in-house infra and cloud at the same time.

Fully Automated Solutions

The process flow is in-build and fully automated, so no manual intervention is required from the user-side. Additional features are added to the applications on demand within a very short time-span.

Easy and Intuitive Interface

The interface of PRinS is easy to use and highly intuitive. So new users could perform calculations with ease and results generated from the platform could be visualized in the interface and used for publications, patents, whitepapers and presentations.

In-built Cloud Computing

The PRinS is cloud enabled. Even in absence of in-house compute power, users can execute all the calculations in cloud from the graphical user interface. Prescience helps the user in setting up cloud account of their choice.

Compatible with Linux, Windows and MacOS

The PRinS is operating system agnostic. The client interface is developed for Linux, Windows and MacOS and works seamlessly in any of these OS. The server side implementation is done on docker, so it is very simple to install and use in any server running any OS.

Design New Drugs and Materials

The solutions integrated in PRinS are designed to solve problems for drugs and materials development for the healthcare, Energy and Chemical/Materials industries. We also design custom application for these industries on-demand within a very short timeframe. So, this solution suite is highly customizable for towards the need and demand from the users/customers.

PRinS: Drug Discovery

More about PRinS

Prescience welcomes your question and App evaluation and Demo requests. Please contact us through our email and visit our website for more details