In Silico Pharmacology Service

The applied use of in silico technology for drug discovery, design, development and prediction of toxicological endpoints, ADMET, clinical adverse effects and metabolism of pharmaceutical substances has attracted increasing interest to the pharmacologists. It is generally recognized that drug discovery and development are time- and resources-consuming processes. Creative Biolabs is dedicated to establishing the most exquisite service platform for our clients and our one-stop in silico pharmacology services can provide comprehensive technical support for advancing our clients' projects.

Introduction to In Silico Pharmacology

In silico pharmacology is a rapidly growing area that globally covers the development of techniques for using software to capture and integrate biological and medical data from many diverse sources. The use of computers and computational methods permeates all aspects of drug discovery today and forms the core of structure-based drug design. In silico drug designing can be used to analyze the target structures for possible binding/ active sites, generate candidate molecules, check for their drug-likeness, dock these molecules with the target, rank them according to their binding affinities, further optimize the molecules to improve binding characteristics. Major roles of computation in drug discovery are in silico ADMET prediction and virtual ligand screening. The need for ADMET information starts with the design of new compounds. Virtual screening is a knowledge-driven approach that requires structural information either on bioactive ligands for the target of interest (ligand-based virtual screening) or on the target (target-based virtual screening) itself.

Fig.1 A schematic for in silico pharmacology.

Services

The use of in silico method in drug development helps in selecting only a potent lead molecule and may thus prevent the late-stage clinical failures, thereby a significant reduction in time and cost can be achieved. Based on our advanced technology and abundant experience, we can provide a large portfolio of in silico pharmacology services, including but not limited to:

At present, we can offer a diverse range of ligand-based virtual screening methods. Their degree of sophistication and their ultimate computational cost depends on the type of structural information being used. For example, target-based virtual screening methods depend on the availability of structural information of the target, which is either determined experimentally or derived computationally by means of homology modeling techniques. This method aims at providing, on one hand, a good approximation of the expected conformation and orientation of the ligand into the protein cavity (docking) and, on the other hand, a reasonable estimation of its binding affinity (scoring).

In silico ADMET study has two aspects to consider, namely data modeling and molecular modeling. Molecular modeling includes approaches such as protein modeling, which uses quantum mechanical methods to assess the potential for interaction between the small molecules under consideration and proteins known to be involved in ADME processes, such as cytochrome P450s. For data modeling, quantitative structure-activity relationship (QSAR) approaches are typically applied. We can provide two in silico ADMET approaches to meet customers' specific requirements.

Creative Biolabs has focused on the development of computational protein design for years, and we whole-heartedly cooperate with you to accomplish our shared goals. Our team provides you with outstanding support and meets your specific needs with a professional technology platform. If you are interested in our services, please contact us for more details.

All listed services and products are For Research Use Only. Do Not use in any diagnostic or therapeutic applications.

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