Ministerio de Econom y Competitividad cofinanced by FEDER (SAF to J.
Ministerio de Econom y Competitividad cofinanced by FEDER (SAF to J.C and SAF to J.E.E.) .Dong et al. J Cheminform DOI .szSOFTWAREOpen AccessChemDesan integrated webbased platform for Amezinium metilsulfate site Molecular descriptor and fingerprint computationJie Dong, DongSheng Cao, HongYu Miao, Shao Liu, BaiChuan Deng, YongHuan Yun, NingNing Wang, AiPing Lu, WenBin Zeng and Alex F. ChenAbstract Molecular descriptors and fingerprints have already been routinely employed in QSARSAR evaluation, virtual drug screening, compound searchranking, drug ADMET prediction and also other drug discovery processes. Because the calcula tion of such quantitative representations of molecules may perhaps demand substantial computational expertise and efforts, a number of tools have already been previously created to produce an attempt to ease the process. Even so, there are actually nonetheless many hurdles for users to overcome to completely harness the energy of these tools. Very first, the majority of the tools are distributed as standalone computer software or packages that call for important configuration or programming efforts of users. Second, a lot of of your tools can only calculate a subset of molecular descriptors, and also the final results from a number of tools want to be manually merged to generate a comprehensive set of descriptors. Third, some packages only offer application programming interfaces and are implemented in various computer languages, which pose more challenges to the integration of those tools. ResultsA freely out there webbased platform, named ChemDes, is created in this study. It integrates numerous stateoftheart packages (i.e Pybel, CDK, RDKit, BlueDesc, Chemopy, PaDEL and jCompoundMapper) for comput ing molecular descriptors and fingerprints. ChemDes not just provides friendly internet interfaces to relieve customers from burdensome programming perform, but additionally offers three beneficial and convenient auxiliary tools for format converting, MOPAC optimization and fingerprint similarity calculation. Currently, ChemDes has the capability of computing molecular descriptors and varieties of molecular fingerprints. ConclusionChemDes supplies users an integrated and friendly tool to calculate numerous molecular descriptors and fingerprints. It is freely readily available at http:www.scbdd.comchemdes. The source code with the project can also be accessible as a supplementary file. KeywordsMolecular descriptors, Molecular fingerprints, On line descriptor calculation, QSARQSPR, PubMed ID:https://www.ncbi.nlm.nih.gov/pubmed/23445098 Molecular representation, Chemoinformatics Molecular descriptors are experimentallymeasured or theoreticallyderived properties of a molecule . Much more especially, they are quantitative representations of physical, chemical or topological traits of molecules that summarize our knowledge and understanding [email protected]; [email protected] School of Pharmaceutical Sciences, Central South University, Changsha , Hunan, People’s Republic of China Full list of author details is obtainable in the end with the articlemolecular structure and activity from diverse elements. Molecular fingerprints are house profiles of a molecule, usually in forms of bit or count vectors together with the vector components indicating the exi
stence or the frequencies of specific properties, respectively. Both molecular descriptors and fingerprints play a fundamental function in QSARSAR evaluation, virtual molecule screening, similaritybased compound search, target molecule ranking, drug ADMET prediction and also the other drug discovery processes . Dong et al. This short article is distributed beneath the terms of your Inventive Commons A.
