|MORT: Molecular Objects and Relevant Templates|
|Molecular Objects and Relevent Objects (MORT) is a C++ library for all kinds of chemical operations. It is used to replace the old molecular handling template library (MHTL). MORT is used by sleap and gleap as a foundation. It contains many advantages while comparing to the old one, especially for its data structure. Codes can be downloaded HERE.|
|Drug-logS (prediction model of solubility)|
|Drug-logS is a sobulity prediction model solely based on simple atom contribution. This version is different from the old one reported in reference (Journal of Chemical Information and Computer Sciences, 2004, 44, 266) (the old version was adopted by MOE). The atom types used in the old version was re-optimized using the database reported in reference (Journal of Chemical Information and Modeling, 2007, 47, 1395). The number of atom types used in the new model was 64, rather than 76 in the old model. Using the new model, the prediction of the 1290 molecules used by the old version can be improved obvioiusly, as indicated by a standard deviation (s) of 0.39 and an unsigned mean error (UME) of 0.46. In the new model, two correction factors (Hydrophobic Carbon and square of molecular weight) were also employed. It should be noted that the difinition of Hydrophobic Carbo is a little different (see user guide). The drug-logS program was complemented in the MOE molecular simulation package (http://www.chemcomp.com/). The command-line program has been included as an example program of MORT in AmberTools.|
|PKKB: PharmacoKinetics Knowledge Base|
PKKB (PharmacoKinetics Knowledge Base) is the most extensive freely available database for collecting ADME (Absorption, Distribution, Metabolism, and Excretion) and Toxic properties. PKKB integrates high quality data for about 1685 drug and drug-like molecules with available experimental ADMET properties, including partition coefficient (logP), solubility (logS), intestinal absorption, Caco-2 permeability, human bioavailability, plasma protein binding, volume of distribution, distribution of blood, half-time, excretion, urinary excretion, clearance, toxicity, etc. We expect that PKKB can afford reliable data for pharmacokinetic studies and in silico ADMET modeling.PKKB is available at http://cadd.suda.edu.cn/admet.