Ttribution . International License (http:creativecommons.orglicensesby.), which permits unrestricted use, distribution
Ttribution . International License (http:creativecommons.orglicensesby.), which permits unrestricted use, distribution, and reproduction in any medium, provided you give acceptable credit towards the original author(s) plus the source, supply a link towards the Creative Commons license, and indicate if changes have been produced. The Creative Commons Public Domain Dedication waiver (http:creativecommons.org publicdomainzero.) applies to the information produced available in this short article, unless otherwise stated.Dong et al. J Cheminform :Page ofVarious molecular descriptors and fingerprints have already been developed in prior TCS 401 chemical information research for quantitative molecular representation. Apart from their comprehensive usage in the aforementioned typical applications (e.g QSAR QSPR modeling based on machine mastering techniques), molecular descriptors and fingerprints are also shown to have a important potential to play a critical part in research of existing scientific interests, for instance the identification of biomolecular targets along with the network evaluation of protein igand interactions. As an example, Bork et al. successfully identified particular potential targets by combining the chemical similarity and sideeffect similarity. Keiser et al. investigated the relationships in between protein function similarity and ligand structure similarity to predict new highpotential drug targets. Moreover, many research employed molecular descriptors or fingerprints to predict drugtarget interactions or fully grasp the action mechanisms of drugs . Furthermore, molecular descriptors or fingerprints were also employed to characterize the structural info of amino acids or nucleotides for establishing far more powerful protein or RNADNA descriptors . Existing tools for molecular descriptor and fingerprint calculation incorporate DRAGON , BlueDesc , CDK Descriptor Calculator , PaDEL , Mold , ChemAxon JChem , ADMEWORKS ModelBuilder , CDK , RDKit , Chemopy , and so on. Quite a few generic drug design computer software for instance MOE , SYBYLX and Discovery Studio also give the descriptor calculation functionalities. Nevertheless, quite a few of these tools only covers a subset of molecular descriptors andor fingerprints such that users will need to manually merge the outcomes from several tools to get a complete set of final results, which PubMed ID:https://www.ncbi.nlm.nih.gov/pubmed/11976553 inevitably take a certain degree of unnecessary and tedious efforts. Also, as standalone packages, the deployment of those tools may well demand customers to undergo a sophisticated installation and configuration procedure, which may be challenging for entrylevel users. More importantly, a few of the tools pointed out above (e.g RDKit) only deliver application programming interfaces to users and different tools are implemented in various laptop languages, which substantially hamper the broader applications of these tools. It’s thus useful to integrate and offer these tools to end users within a more friendly way. In this study, we created a freelyavailable webbased platform called ChemDes, which gives a web-based service for the public for calculating many different molecular descriptors and fingerprints conveniently and instantaneously. Far more specifi
cally, ChemDes can compute descriptors and forms of molecular fingerprints, including, e.g the onedimensional bulk properties of compounds, the twodimensional topological and charge indices,and more complicated threedimensional (D) descriptors. Furthermore, ChemDes supplies 3 useful auxiliary tools, named ChemCONV, ChemMOP and ChemFPS, for easy format converting, MOPAC opt.