Active Pharmaceutical Ingredients

Active Pharmaceutical Ingredient (API) production process are often time-consuming and costly due to the intricate series of chemical reactions, extensive purification processes, and rigorous quality control measures required. Additionally, the need for skilled chemists and specialized equipment further adds to the overall expense and duration of the synthesis process. These factors contribute to prolonged development timelines and increased expenditure in pharmaceutical API research and development.

Our AI and in silico solutions improves the API production efficiency and quality of your drug development programs. By leveraging computational methods, we can streamline the drug discovery process by accelerating vendor identification, literature survey, predicting retro synthesis and reaction pathways. Our in silico models have the capability to predict both the yield and impurity profiles of synthetic reactions with a high degree of accuracy. Additionally, we provide comprehensive assistance to our clients by offering services for polymorph optimization, isomer separation/optimization, and prediction of physical and chemical properties. These capabilities play a crucial role in API synthesis, enabling our clients to optimize reaction conditions, enhance product purity, and anticipate crucial properties essential for formulation and process development.

By leveraging our expertise and in silico tools, pharmaceutical developers can streamline their synthesis processes, minimize risks, and expedite the development of safe and effective APIs for commercialization.

In Silico driven API Development

Our API experts work closely with our clients to understand their unique scientific questions of interest and challenges. We then leverage our expertise in computational chemistry to provide the correct approaches to address our customer requests.

Pharmaceutical Digitization

We have extensive expertise in modeling and simulation for a wide range of applications, including pharmaceuticals, API, and process simulations. We are skilled in developing custom models and simulations to meet specific client needs. Our team is committed to staying up-to-date with the latest developments in the field and applying cutting-edge techniques to drive innovation and optimization.

We are skilled in developing custom validated models

Vendor Identification

Our in silico solution utilize sophisticated algorithms and data analytics to analyze a vast array of vendor databases, incorporating both international and geography-based sources. Optimization of vendor selection based on criteria such as product quality, availability, and compliance with regulatory standards.

Retrosynthesis

Our in silico solution combines literature (~150 million over 200 yrs) and Artificial Intelligence, extract valuable insights into past synthetic routes and methodologies for API production. This data-driven approach not only accelerates the identification of viable synthetic pathways but also facilitates the exploration of innovative and cost-effective strategies for API synthesis.

Reaction pathways

Our in silico solution leverage combination of quantum mechanics (QM) and molecular mechanics (MM) simulations to find the reaction pathways for small molecules.This synergistic interplay of QM and MM, explore the reaction coordinate space, identifying the most energetically favorable pathways and transition states.

Yield Prediction

Our in silico solution using scientific literature with advanced Deep Learning techniques (such as convolutional neural networks (CNNs)/recurrent neural networks (RNNs) to forecast the yield of chemical reactions based upon reaction parameters.

Impurity Prediction

Our in silico solution predicting impurity levels by integrates literature insights with cutting-edge AI techniques. Through advanced AI algorithms, intricates patterns and correlations between reaction parameters and impurity formation, enabling precise predictions of impurity percentages for novel reaction scenarios.

Polymorphs optimization

Our in silico solution provides polymorph optimization by integrates vast literature resources with advanced AI techniques to efficiently navigate the complex landscape of crystal structure variations. Insights into polymorph structures, energetics, and transformation pathways. Predict thermodynamically favored polymorphs and design optimized synthesis plans tailored to specific structural requirements.

Isomer Separation/Optimization

Our in silico solution optimize the synthesis plan to get isomer separation and optimization. By analyzing diverse chemical reactions and structural variations, provides details on isomeric stability, selectivity, and transformation pathways. Predict thermodynamically favored isomers under varying conditions. Isomer separation and optimization, enabling the design of synthesis plans to target specific isomeric forms with desired properties or achieve selective separation from mixtures.

Physical/Chemical Properties Prediction

Our in silico solution predicts physical and chemical properties. Quantum mechanical calculations, unraveling insights into electronic properties, intermolecular interactions, and geometrical features. Also, predicts properties like solubility, boiling point, and reactivity but also illuminate structure-property relationships, guiding rational molecular design and optimization strategies.

Value of in silico solutions for API Development

Cost

Significantly reduce costs associated with API development and minimizing expenses for chemicals, laboratory facilities, environmental management.

Lab-time

Dramatically accelerate the entire API development process and this translates to a drastic reduction in time spent on various stage of synthesis and optimization process.

Lab-instruments

Reduce the number of experimental trials to save the extensive requriment of Large-scale laboratory equipment.

Man-power

Minimize the overall manpower including the chemical expertise required to perform large number of synthesis.

Procurement

Simulations provide valuable insights for API procurement, allowing for Targeted Selection, Supplier Optimization, and Reduced Procurement Risks.

Footprint

Operate entirely within a computer environment i.e. in silico, making API development Sustainable & Environmentally friendly by minimizing Chemical waste & Energy consumption.

Active Pharmaceutical Ingredients

In Silico driven API Development