A web platform to automate large-scale protein-ligand docking using our popular docking engine idock. istar supports 1) filtering ligands by desired molecular properties and previewing the number of ligands to dock, 2) monitoring job progress in real time, and 3) visualizing ligand conformations and outputting free energy and ligand efficiency predicted by idock, binding affinity predicted by RF-Score, putative hydrogen bonds, and supplier information for easy purchase, three useful features commonly lacked on other online docking platforms like DOCK Blaster or iScreen.
Enables scientists to create a virtual project plan to deliver a clinical candidate. Drug Hunter is an interactive web-based application that teaches users how their decisions influence the efficiency and success of their projects. It uses a drug discovery simulation exercise and teams adjust their lead optimization plans as they get real-time warnings. At the end of the simulation, it provides an evaluation of each plan using metrics like cost, time, and probability of success.
Consists of a library for open-source drug discovery. DeepChem provides an open-source toolchain for deep-learning in drug identification. The software contains open-sourced graph-convolutional primitives and the iterative refinement long short-term memory (LSTM) models. It also implements multitask deep networks that can facilitate the broad adoption of deep networks in commercial drug discovery.
Uses as an open source library for molecular fingerprinting with a focus on machine learning and data mining applications. jCompoundMapper is a library for the decomposition of chemical graphs based on the open source Chemistry Development Kit toolkit. It provides several options such as search depth, distance cut-offs, atom- and pharmacophore typing. It also provides the functionality to combine, to compare, or to export the fingerprints into several formats.
Integrates information in structural biology with genome, transcriptome, interactome and other information and provides seamless environment to scientists for analyzing these different types of information derived from different databases. The developers of VaProS aim to establish a core technology for drug discovery and other related fields in this country by providing a bird's-eye view of the whole data that assists a hypothesis (model) building process and by providing information manipulation environment that enables problem solving toward drug discovery and other related fields. VaProS is going to realize the aims above by integrating and disseminating the outcomes of the national projects in the related fields in the past to both structural biology and the whole life science discipline of not only academia, but industrial world as well.
Assists users in working with small molecules. OEChem TK is a programming library for chemistry and cheminformatics that offers several functions for dealing with proteins. It also includes two sub-libraries designed to handle macromolecules (OEBio) and grids (OEGrid). This toolbox supports the following grid file formats: Grasp, GRD (OpenEye Binary format), CCP4, and XPLOR.
Forecasts results of the regression models for datasets of molecules. RMODI is an index able to consider nearest neighbors and the cardinality of the neighborhood to each molecule. This algorithm permits users to avoid unnecessary tasks or to depurate the molecule composition of a dataset of interest. It was tested on forty datasets gathered from different sources.