Creative BioMart's extensive experience in using computational methods to model interactions between drugs and biological systems (pharmacokinetic and pharmacodynamic processes) for drug development enables us to provide in-silico pharmacology services to accelerate your projects. In-silico pharmacology has become part of many drug discovery processes, including assessing the ADME (absorption-distribution-metabolism-excretion) and toxicity (ADMET) properties of compounds in the early stages of discovery/ development.

In-silico pharmacology is a rapidly growing field that encompasses the global development of technologies that use software to capture, analyze, and integrate biological and medical data from many different sources. Computational methods have been developed and are widely used in the development and testing of pharmacological hypotheses, including discovery and optimization of new molecules with affinity for targets, elucidation of absorption, distribution, metabolism, excretion and toxicity properties, and physicochemical characterization. The development of new drugs is an extremely complex and time-consuming process, so predictive methods to improve the productivity of the R&D process are becoming increasingly important. The advantage of computational tools is the ability to deliver new drug candidates faster and at lower cost. The main roles of computation in drug discovery are: (i) virtual screening and de novo design, (ii) in silico ADME/ADMET prediction and (iii) determination of protein ligand binding and structure-based drug design.

Fig 1. The iterative process of in silico drug design. (Ekins S, et al., 2007)

Services

In-silico pharmacology offers rich opportunities for new drug development, helping to accelerate the discovery of new targets and ultimately leading to compounds with predicted biological activity against these new targets. Based on our advanced technology and protein engineering platform, Creative BioMart is dedicated to all aspects of absorption, distribution, metabolism, excretion and toxicity (ADME/Tox) of proteins addressed by current state-of-the-art in silico pharmacology methods. Through computational pharmacology simulations, the properties of most drugs can be reliably predicted from their molecular structures, thereby increasing the speed of experiments and ultimately reducing the use of animals and reagents. Our in-silico pharmacology services have the ability to search large databases and quickly suggest lead compounds for testing, accelerating the development of new drugs. Currently we can provide the following computer pharmacology services:

• Pharmacophore Modeling and Screening Service
• Computational Drug Discovery and Development Service

We employ a variety of virtual ligand screening methods to score and rank molecules in large chemical libraries based on their likelihood to have affinity for a target. Starting with some known ligand- or target-based information, lead structures will be rationally designed for in vitro or in vivo testing.

• Quantitative structure activity relationship (QSAR) methods.
• Ligand-based virtual screening methods.
• Target-based virtual screening methods.
• Ligand-based affinity analysis methods.
• Target-based affinity analysis methods.

If you have any special requirements about our in-silico pharmacology services, please feel free to contact us. We are looking forward to working together with your attractive projects.

• Computational Therapeutic Protein Design Services
• Knowledge-Based Protein Design Services
• Protein Structure Prediction and Assessment Services
• Rotamer Libraries for Molecular Modeling and Design of Proteins