扩展连通指纹(国外英文资料).docVIP

扩展连通指纹(国外英文资料) 1. introduce What makes extended connected fingerprints? The extended connectivity fingerprint (ECFPs) ring topology fingerprinting is designed for molecular characterization, similarity search, and structure active model. They are nowadays the most popular similarity search tools in drug discovery and their effective use in a wide variety of applications. [1] [2] [3] Chemical axons provide the generation of MD schemes that produce various molecular descriptors, including extended connectivity fingerprints, which can be further processed. The scheme can also be applied to JChem fine tuning of fingerprint parameters. Attributes to extended connection fingerprints The main attributes of ECFPs are as follows. [1] They represent molecular structures consisting of circular atomic regions. They can be calculated very quickly. Their characteristics represent the existence of specific substructures. They are not predefined and can represent a large number of different molecular features (including stereo information). They are designed to represent the presence and function of cases, since the two are crucial for the analysis of molecular activity. Their generations approach can be flexibly customized to produce different applications of circular fingerprints. application Circular fingerprints are effective and popular search tools and have been successfully applied to a wide range of applications. Preliminary application of ECFPs in high throughput screening (HTS). In the evaluation of HTS results, ECFPs analysis is widely used for false-positive and / or false negative clicks. In addition, ECFPs is often applied in ligand based virtual screening studies to distinguish between active and active components. Comprehensive studies have found that these rounded fingerprints are usually the best performing search tools. [2] [3] Other domains of drug research with similarity search, including the analysis of chemical clusters and compounds libraries, have successf