Currently, the most successful methodologies are based on a pharmacophore hypothesis. Typically, the starting point for ligand-based library design is the calculation of descriptors to characterize target molecular structures, followed by quantitative structure-activity relationship (QSAR) to optimize for the desired library characteristics. When there is little or no structural information available about the target, ligand structure-based methods represent available approaches to combinatorial library design. Strategies for Virtual Combinatorial Library Design In other words, the combinatorial library construction is guided by predictions and the degrees of structural freedom defined by chemistry.įig.1 Virtual combinatorial libraries. The trend in virtual combinatorial library design is to integrate the library generation process (design) and the evaluation procedure (scoring). However, the number of structures virtually assembled may be limited by the special software used and computer hardware. Traditionally, combinatorial libraries have been enumerated from a set of predefined building blocks and filtered using predictive and filtering software. The major methods include similarity-based compound clustering techniques and structure-based docking and scoring. Virtual combinatorial library design integrates all methods that have been developed for the virtual screening of existing compound libraries. By virtual combinatorial libraries, novel chemical compounds can be obtained, while they are not available to be obtained when screening existing compound libraries. Virtual combinatorial library is a powerful methodology for the discovery of drug. Virtual combinatorial library has been regarded as an established research tool for the discovery of substrates, inhibitors, receptors, catalysts, and carriers for a variety of processes.ĭesign of Virtual Combinatorial Libraries

It allows selection of the best binding constituent from all available candidates, accelerating the chances of identifying leads compounds for drug discovery. Virtual combinatorial library is made of all possible combinations in number and nature of the available components. With rich experience in virtual combinatorial library design, we are confident in offering the best services for identification of drug lead candidates. Creative Biolabs is a world-leading service provider who is committing to delivering a full range of drug discovery services for global clients with high quality and low cost.

Virtual library software