ChemDes:a free web-based tool for computing molecular descriptors
The calculation of molecular descriptors is the basic study for characterizing small molecules and is widely used in drug discovery such as QSAR/SAR and drug ADME/T prediction.In order to provide a convenient way for computing,and facilitate extensive studies of drug molecules,we developed a web-based tool called ChemDes.It allows users to compute more than 1,144 2D/3D molecular descriptors that are divided into 18 logical blocks and seven types of molecular fingerprint systems for drug molecules,including topological fingerprints,electro-topological state (E-state) fingerprints,MACCS keys,FP4 keys,atom pairs fingerprints,topological torsion fingerprints and Morgan/circular fingerprints.In addition,ChemDes contains three useful auxiliary tools to achieve corresponding functions (format converting,MOPAC optimization and fingerprint similarity).
Jie Dong Shao Liu Xiong-Bo Xu Wenbin Zeng Dong-Sheng Cao
Xiangya Hospital,Central South University,Changsha 410008;College of Pharmaceutical Sciences,Central Xiangya Hospital,Central South University,Changsha 410008 College of Pharmaceutical Sciences,Central South University,Changsha 410013
国内会议
南京
英文
1-5
2014-06-10（万方平台首次上网日期，不代表论文的发表时间）