Prescience in silico Solution Suite (PRinS 3) ®

Solution Driven Application Suite for Drugs and Materials Discovery

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

Release of PRinS3 Version V 2.0.0: This update includes a new app, ‘X-HTVS’ for high-throughput virtual screening along with added features like MMPBSA & Blind Docking, performance enhancement across the entire suite, and bug fixes”




PRinS3: Drug Discovery

Cutting edge applications for Drug Design

Our PRinS3 Platform integrates five 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.

ChemIn

Cheminformatics

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BioIn

Bioinformatics

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X-HTVS

Multi-Target Multi-Ligand High Throughput Virtual Screening

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X-ESS

Multi-Target Multi-Ligand Enhance Sampling Screening

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SyMoG/AI

(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-HTVS

  • Discover lead-like compounds from gigantic chemical space
  • Docking-based app to screen multiple targets with Thousands to Millions of compounds at one go
  • Run calculations on cloud and/or in-house servers
  • Options for algorithms - Lamarckian Genetic Annealing (LGA) and Local Search (LS)
  • Choices of partial charges, Model type (Bound, Extended), Number of GA runs (Coarse grain, Highly coarse grain, fine-grain and user-defined) etc.
  • Control output with docking scores, binding energy and H-bonds represented by histogram plots
  • Investigate the binding mode of lead-like compounds by further downstream refinement with the X-ESS app.

Advanced Features of X-ESS

  • Fully automated, high throughput screening in parallel novel drug designing platform with state-of-the-art free energy of binding calculator
  • Process flow includes docking, molecular dynamics (MD) and free energy calculations
  • Efficient scoring algorithms for screening at each stage
  • Choose Protein, Nucleic Acid and Peptides as targets and small molecules as ligands.
  • Takes your already docked structure as input for further MD and FES analysis
  • Fast MD Engine (powered by GROMACS) is fully integrated and GPU enabled
  • Options for simultaneous fully automated Blind Docking and Active Site docking for multiple targets
  • Additional segment for calculation of state-of-the-art enhanced sampling even Tempered Meta-dynamics based free energy of binding predictions for finding combinations of target-ligand with higher selectivity
  • Binding Free Energy analysis by Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA)
  • Interactive GUI for visualization of structure, interacting residues and ligand; ready plots for energy, H-bond, free energy and scoring
  • In addition to the default values, get full control of the calculations through advanced parameter sections
  • Run calculations in local machine, in-house server, HPC, and on public cloud (Google 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 open source algorithms

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: support@prescience.in

Key Features of PRinS3

Integrated Platform Provides Ready Solutions

PRinS3 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

PRinS3 is inherently designed for high throughput. It can screen millions of compounds against multiple targets. The integrated process is built to perform high throughput docking for thousands to millions of compounds and materials in a fully automated way. All the applications and solutions are ready to produce meaningful results derived from a large set of calculations.

At Scale - High Performance Computing

The PRinS3 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 PRinS3 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 PRinS3 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 PRinS3 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 PRinS3 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.

PRinS3: Drug Discovery

More about PRinS3

Prescience welcomes your question and App evaluation and Demo requests. Please contact us through our email support@prescience.in and visit our website for more details https://www.prescience.in