R&D Services

Innovate new materials, drugs, & drug delivery

Materials Discovery & Optimization

Design of material composition

Revolutionizing Material Design: We leverage AI/ML alongside experimental data and computer simulations to drive innovation in the development of novel materials and its compositions.

Our profound insight from the thermodynamics and molecular level approach help in accelerating the design of new material discovery. Our capabilities extend to multiple domains including elastomers (rubber), polymers (paint), lubricants and beyond.

Explore the future of material science with us.

Pioneering Innovation in FMCG, Oil Recovery, Surfactants, Polymers, enzymes, and Lipids

Unlock the Boundless Capabilities of Polymers, Surfactants, Enzyme-Assisted Surfactants, and Lipids through Prescience Insilico. Elevating the Art of Material Science, we specialize in the exploration, design, and precise prediction of tailored properties for a myriad of applications. Our cutting-edge proprietary platform continues to redefine possibilities in this ever-evolving field. Join us on a journey of innovation and discovery.

Decoding Materials Failure: Predictive Insights with Prescience

Enhancing Material Reliability: Our services extend to predicting material failure and its mechanisms, a crucial aspect in materials design for industries like tires, paint, semiconductors, metals, alloys, and composites. Leveraging quantum chemical, Monte Carlo, and molecular dynamics methods, we forecast weak points, crack propagation pathways, and kinetics. Additionally, we integrate machine learning with material data for comprehensive insights into compositions.

Digital Twins for Ethical Beauty: Achieving Excellence in Cosmetic Efficacy.

Elevate beauty ethically with our commitment to excellence through humane, animal-free digital testing, utilizing digital twins of human skin, hair, and teeth. Redefining standards, we prioritize ethical practices while ensuring top-notch product quality and safety. Our pioneering computational methods redefine industry standards, ensuring a new era of precision, reliability, and excellence in cosmetic formulations.

  • Human Skin (permeability model).
    The constituent lipids and the internal lipid bilayer structure in stratum corneum control the permeability of skin membrane. The permeability of different molecules are compared through our skin model.
    Potential of mean force and transmembrane diffusion coefficient are obtained from large scale MD simulation and converted into permeability.
  • Human Hair.
  • Human Tooth.


Empowering Catalyst Discovery: In chemical industries, over 90% of products involve catalytic steps. Prescience Insilico pioneers computational methods for modeling homogenous and heterogenous catalysts, ensuring optimal activity and environmental sustainability. We design catalysts for various processes, offering insights into mechanisms at the atomic level. Transform your R&D with us.

Force field Calculation

At Prescience InSilico, we excel in tailoring custom force fields for specific research challenges, ensuring precision in molecular simulations. What sets us apart is our rigorous validation process, guaranteeing the reliability and relevance of our bespoke solutions. We develop force-fields for the molecules in different length scales, both atomistic and martini coarse-grained. The experimental properties like density, heat of vaporization, surface tension, etc are matched from MD simulation. The optimized geometry from quantum mechanical calculations is used for structural validation of small molecules. Researchers across diverse fields, from drug discovery to material science, benefit from our seamless integration of customization and validation, unlocking enhanced accuracy in their scientific endeavors.

Advancing Sustainability: Green and Sustainable Materials

Enabling eco-friendly materials with reduced environmental footprints, achieved through the precise analysis of material properties and the customization of molecular structures. Prescience Insilico pioneers in providing sustainable solutions or alternatives to the conventional petroleum-based ingredients. Alongside, leveraging enzyme engineering technologies, we drive the development of eco-friendly materials and processes across various industries.

Drug Discovery & Delivery

Drug repurposing

At our AI and Physics-based drug discovery platform, we revolutionize drug development. Utilizing advanced screening methodologies, our insilico tools assess millions of potential drug candidates for disease-related targets, cutting R&D time from 18 to 6 months. Our three-stage screening process—molecular docking, molecular dynamics, and meta-dynamics—reduces false positives by over 90%, offering quantitative predictions and effective repurposing. Our platform, a forerunner in synergistic molecule identification, ensures optimal drug candidate selection with precise target specificity. Advanced scoring functions provide accurate predictions, addressing challenges in drug development and expediting decision-making. Partner with us for a future of efficient drug discovery and repurposing.

Revealing Compound Insights: Predicting Structure-Property Relationships

Revolutionize drug discovery with our innovative approach prioritizing drug molecules for virtual screening, overcoming computational limitations. Our unique method quantifies physicochemical properties, ensuring a comprehensive understanding. The software platform integrates simulations and machine learning, providing cost-effective solutions for structure-activity relationship studies. We specialize in recognizing intricate connections between biological systems and chemical compounds, enabling precise design. Services include protein structure prediction and function-related forecasts, offering valuable insights for therapeutic development.

Revolutionizing Drug Formulation and Delivery: Empowering Precision and Efficiency

Discover our services transforming drug formulation and delivery. Specializing in stability prediction for injectables and liposome systems, we advance targeted gene delivery. Our breakthrough algorithms predict compound polymorphs, ensuring stability and effectiveness in formulations. Partner with us for innovative solutions driving precision in pharmaceutical development.

Unleashing Computational Biology: Empowering Insight and Innovation

Facing complex challenges in biological data understanding, Prescience steps in with a comprehensive suite of solutions. Our computational biology platform, bolstered by cutting-edge tools and a seasoned team, empowers better predictions on drug interactions and provides mechanistic insights into processes like enzyme actions. Join us to revolutionize research and development with transformative advancements in healthcare.