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 6-Quinoxalinecarboxylic acid, 2,3-bis(bromomethyl)- 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 utilised in QSARSAR analysis, virtual drug screening, compound searchranking, drug ADMET prediction along with other drug discovery processes. Since the calcula tion of such quantitative representations of molecules may demand substantial computational capabilities and efforts, quite a few tools happen to be previously created to create an try to ease the procedure. On the other hand, you will find nonetheless numerous hurdles for customers to overcome to totally harness the energy of those tools. 1st, many of the tools are distributed as standalone application or packages that require required configuration or programming efforts of customers. Second, quite a few of your tools can only calculate a subset of molecular descriptors, and the outcomes from several tools have to have to become manually merged to produce a extensive set of descriptors. Third, some packages only provide application programming interfaces and are implemented in various computer languages, which pose added challenges towards the integration of those tools. ResultsA freely offered 
webbased platform, named ChemDes, is created in this study. It integrates several stateoftheart packages (i.e Pybel, CDK, RDKit, BlueDesc, Chemopy, PaDEL and jCompoundMapper) for comput ing molecular descriptors and fingerprints. ChemDes not merely delivers friendly internet interfaces to relieve users from burdensome programming perform, but additionally delivers three valuable and hassle-free auxiliary tools for format converting, MOPAC optimization and fingerprint similarity calculation. Currently, ChemDes has the capability of computing molecular descriptors and types of molecular fingerprints. Tat-NR2B9c site ConclusionChemDes supplies users an integrated and friendly tool to calculate many molecular descriptors and fingerprints. It can be freely obtainable at http:www.scbdd.comchemdes. The supply code of your project can also be offered as a supplementary file. KeywordsMolecular descriptors, Molecular fingerprints, On the internet 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 . A lot more especially, they are quantitative representations of physical, chemical or topological characteristics of molecules that summarize our know-how and understanding [email protected]; [email protected] School of Pharmaceutical Sciences, Central South University, Changsha , Hunan, People’s Republic of China Complete list of author info is offered in the finish on the articlemolecular structure and activity from distinct elements. Molecular fingerprints are house profiles of a molecule, generally in types of bit or count vectors with the vector elements indicating the exi
stence or the frequencies of certain properties, respectively. Both molecular descriptors and fingerprints play a basic part in QSARSAR analysis, virtual molecule screening, similaritybased compound search, target molecule ranking, drug ADMET prediction and the other drug discovery processes . Dong et al. This article is distributed beneath the terms in the Inventive Commons A.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 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 been routinely made use of in QSARSAR evaluation, virtual drug screening, compound searchranking, drug ADMET prediction along with other drug discovery processes. Since the calcula tion of such quantitative representations of molecules may perhaps need substantial computational expertise and efforts, quite a few tools happen to be previously created to create an try to ease the process. Having said that, there are actually nevertheless several hurdles for users to overcome to totally harness the energy of these tools. Very first, the majority of the tools are distributed as standalone computer software or packages that demand necessary configuration or programming efforts of users. Second, several on the tools can only calculate a subset of molecular descriptors, plus the final results from numerous tools need to have to become manually merged to produce a extensive set of descriptors. Third, some packages only give application programming interfaces and are implemented in distinct computer languages, which pose additional challenges to the integration of these tools. ResultsA freely accessible webbased platform, named ChemDes, is created within this study. It integrates various stateoftheart packages (i.e Pybel, CDK, RDKit, BlueDesc, Chemopy, PaDEL and jCompoundMapper) for comput ing molecular descriptors and fingerprints. ChemDes not merely delivers friendly net interfaces to relieve users from burdensome programming work, but also offers 3 valuable and practical auxiliary tools for format converting, MOPAC optimization and fingerprint similarity calculation. Presently, ChemDes has the capability of computing molecular descriptors and types of molecular fingerprints. ConclusionChemDes provides users an integrated and friendly tool to calculate various molecular descriptors and fingerprints. It is freely obtainable at http:www.scbdd.comchemdes. The supply code of your project is also available as a supplementary file. KeywordsMolecular descriptors, Molecular fingerprints, On the net 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 may be quantitative representations of physical, chemical or topological characteristics of molecules that summarize our know-how and understanding [email protected]; [email protected] School of Pharmaceutical Sciences, Central South 
University, Changsha , Hunan, People’s Republic of China Complete list of author information is offered at the end of the articlemolecular structure and activity from distinct aspects. Molecular fingerprints are house profiles of a molecule, generally in types of bit or count vectors with all the vector components indicating the exi
stence or the frequencies of specific properties, respectively. Both molecular descriptors and fingerprints play a fundamental part in QSARSAR evaluation, virtual molecule screening, similaritybased compound search, target molecule ranking, drug ADMET prediction along with the other drug discovery processes . Dong et al. This article is distributed under the terms on the Inventive Commons A.