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BioXGEM

GEMDOCK

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iGEMDOCK - a graphical environment for recognizing pharmacological interactions and virtual screening iGEMDOCK v2.1 iGEMDOCK v2.1 for windows XP/ windows 7 iGEMDOCK v2.1 for CentOS 5 iGEMDOCK v2.1 for Suse Linux 9 iGEMDOCK v2.1 for Ubuntu Linux iGEMDOCK user guide (pdf or zip): user guide with step by step instruction iGEMDOCK v2.0 iGEMDOCK v2.0 for windows XP/Vista iGEMDOCK v2.0 for CentOS 5 iGEMDOCK v2.0 for Suse Linux 9 iGEMDOCK v2.0 for Ubuntu Linux iGEMDOCK v1.0 iGEMDOCK for windows XP/Vista iGEMDOCK for Suse Linux 9 (64 bit Linux) iGEMDOCK for CentOS 5 iGEMDOCK for Ubuntu 8 Quick guide for iGEMDOCK iGEMDOCK user guide (pdf or zip): user guide with step by step instruction GEMDOCK - a Generic Evolutionary Method for molecular DOCKing GEMDOCK for windows XP/ windows 7 GEMDOCK for Suse Linux 9 (64 bit Linux) GEMDOCK for CentOS 5 (32 bit Linux) Datasets: molecular recognition 100 PDB complexe set : 100 protein-ligand complexes CCDC/Astex test set : 305 protein-ligand complexes Datasets: virtual screening sets Thymidine kinase inhibitors : 10 known inhibitors for thymidine kinase Estrogen receptor alpha agonists : 10 known agonists for estrogen receptor alpha Estrogen receptor alpha antagonists : 10 known antagonists of estrogen receptor alpha Dihydrofolate reductase inhibitors : 10 known ligands for human dihydrofolate reductase ACD 990 dataset : 990 randomly selected compounds from ACD CMC database : 7375 pharmaceutical compounds (1900 - present) from Comprehensive Medicinal Chemistry (CMC) Datasets: analysis of protein-ligand complexes to predict binding affinity List of testing set List of training set GemAffinity dataset (text file): The descriptor table of training and testing sets in GemAffinity (excel table) Thymidine kinase inhibitors (TK): 10 known inhibitors for thymidine kinase Estrogen receptor alpha agonists (ERA): 10 known agonists for estrogen receptor alpha Estrogen receptor alpha antagonists (ER): 10 known antagonists of estrogen receptor alpha Human carbonic anhydrase II (HCAII): 20 inhibitors of human carbonic anhydrase II ACD 990 dataset : 990 randomly selected compounds from ACD QSAR 53 compound structures and Figure2 interaction profile for acetylcholinesterase(ACHE) Compound DB FDA drugbank (1385 compounds from ZINC 15, Version: 2016-02-25) ID mapping Natural compound (87875 compounds) Sigma (14407 compounds) Maybridge (69433 compounds) NCI50000 (50000 compounds)