Computational and theoretical methods are revolutionizing pharmacology and drug discovery. Predicting, modeling and simulating potential therapeutic agents and their interactions with target molecules is a powerful new first step in the drug discovery process. Creative BioMart has been focusing on computer-based drug discovery and development for many years and has established an excellent protein engineering platform for drug development. Our scientists provide you with a fully customized computational drug discovery and development service to discover and analyze new targets and sources of drug therapy, from structure-based drug modeling to drug metabolism prediction, enabling rational drug discovery and design.

Since poor pharmacokinetics and toxicity are important reasons for the costly late stage failure of drug development. Therefore, it is generally accepted that the characteristics of drug absorption, distribution, metabolism, excretion and toxicity (ADMET) should be considered as early as possible. In recent years, many computer simulation methods have been successfully applied to in vitro prediction of ADMET, and computer simulation models have also been developed to replace in vivo models to predict pharmacokinetics, toxicity, and other parameters. Two categories of computational methods are currently available for ADMET prediction: molecular modeling and data modeling. Rational drug discovery and design has been achieved based on a detailed understanding of the structure and function of molecular targets and the complex biochemical sequences, complexes and systems in which they function.

Fig 1. The ADMET prediction includes the primary in silico approaches and the usage of ADMET software. (Wu F, et al., 2020)

Services

A major role of computation in drug discovery is ADMET prediction and virtual ligand screening, where the need for ADMET information begins with the design of new compounds. Creative BioMart has successfully built a protein engineering platform for computer-based drug discovery and development. Our scientists are committed to developing computer models to simulate, analyze, and predict interactions between multiple variables that affect treatment outcomes, from patient-based rates of drug absorption, distribution, metabolism, and excretion (pharmacokinetics) to genetics and health conditions, the effect of a given dose size over time on a specific disease phenotype (pharmacodynamics), and even interactions with other drugs and off-target effects. Our purpose is to predict entirely new classes of drugs tailored for specific purposes. We offer the following computational drug discovery and development service, including but not limited to:

• Structure-Based GPCR Modeling
• Structure-Based Nuclear Receptors Modeling
• Computer Prediction of Drug Metabolism Service
• Computational Design of Protein–Protein Interactions

The strategy of predicting ADMET properties in silico has emerged as a very attractive cost-saving and high-throughput method to replace experimental measurements. We offer the following computer methods ADMET for forecasting:

• Molecular modeling: this method is based on the three-dimensional structure of the protein. It includes a variety of methods such as molecular docking, molecular dynamics (MD) simulations, and quantum mechanics (QM) calculations, which is widely used to predict the strength of interactions between molecules and metabolic enzymes or transporters.
• Data modeling: this method includes quantitative structure-activity relationship (QSAR) and physiological-based pharmacokinetic (PBPK) modeling, which is widely used to predict pharmacokinetics.

Service Principle

Creative BioMart is based on innovative, pragmatic and honest, adhering to the tenet of "Quality is our life, providing customers with the best quality service", providing customized services to customers around the world.

We will be glad to discuss details of intended interaction studies with you and develop experimental strategies/methods tailored to your requirement. Our customer service representatives are enthusiastic and trustworthy 24 hours a day, Monday to Friday. If you are interested in our services, please do not hesitate to contact us for more information or to discuss in detail.

Reference

1. Wu F, Zhou Y, Li L, et al.. (2020) Computational Approaches in Preclinical Studies on Drug Discovery and Development. Front Chem. 8: 726.

• Pharmacophore Modeling and Screening Service