Core A Software
|TargetHunter: Ligand-based target prediction tools with BioassayGeoMap function integrated http://www.cbligand.org/TargetHunter|
|HTDocking: Structure-based target prediction tools for drug repurpose research. http://www.cbligand.org/HTDocking/|
|BBB Predictor: Machine learning algorithms- AdaBoost and SVM-based tool is designed for predicting the permeability of blood-brain barrier (BBB) for compounds. http://www.cbligand.org/BBB/|
|GPU-Accelerated Compound Library Comparison: Modern graphics process units (GPU) –based parallel computing, millions of compound comparison can be accomplished in a few seconds. http://www.cbligand.org/gpu/|
|LiCABEDS: LiCABEDS (Ligand Classifier of Adaptively Boosting Ensemble Decision Stumps) is designed to help pharmacologists and medicinal chemists to easily use machine learning techniques for virtual screening and quantitative structure-activity relationship (QSAR) study. http://www.cbligand.org/LiCABEDS/|
|FANN-QSAR: Fingerprint-based artificial neural network QSAR (FANN-QSAR) method is to effectively predict biological activities of structurally diverse chemical ligands. FANN-QSAR method is a useful approach to predict bioactivities or properties of ligands and to find novel lead compounds for drug discovery research. http://www.cbligand.org/cbid/ANN_Activity_predictor.php|
|DAKB: Chemogenomics Database for Drug abuse Research is designed for facilitating data-sharing and information exchange among scientific research communities for drug abuse, including genes, proteins, small molecules and signal pathways, with online structure search functions and data analysis tools implemented. http://www.cbligand.org/CDAR
More technologies for core A can be found in our CCGS center. http://www.cbligand.org/CCGS/technology.php
Core B Software
|Gaussian Network Model (GNM) calculates equilibrium dynamics of any given biomolecular structure submitted in PDB format. http://gnm.csb.pitt.edu/oGNM.php|
|ProDy is a free and open-source Python package for protein structural dynamics. It has fast, flexible and powerful file parsers and customizable atom-selections for structural analysis. http://prody.csb.pitt.edu/|
|BalestraWeb addresses the need for efficient identification of potential interactions between drugs and targets, using latent factor model of drug-target interactions. http://balestra.csb.pitt.edu/|
|ANM is a simple Normal Mode Analysis (NMA) tool for analysis of vibrational motions in molecular systems. It uses Elastic Network Methodology (ENM) where the system is represented in the form of a network or a graph. http://anm.csb.pitt.edu/cgi-bin/anm2/anm2.cgi|
Core C Software
|GenAMap: An Visual Analytics Software Platform for eQTL and GWAS Analysis.
|BAYCIS: A generalized, hierarchical HMM for transcription factor binding site discovery in Metazoan genomes.
|Structured Input-output Lasso: Detecting SNPs associated with traits considering both genome (input) and transcriptome (output) structures.
|TVNViewer: An interactive visualization tool for exploring networks that change over time or space.