Dr. Zahra Pahlavan Yali's repositories
AutoDock-Vina
AutoDock Vina
biobb
Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools.
bioconda-utils
Utilities for building and managing bioconda recipes
chemometrics
Python library for chemometric data analysis
ChemPhys
CRAN Task View: Chemometrics and Computational Physics
D2
Speed virtual screening by 50X
dimspy
Python package for processing direct-infusion mass spectrometry-based metabolomics and lipidomics data
Docking-4ieh
Docking Tutorial Using Autodock Vina version 1.2.3 (2021) and AutoDock-GPU Version 1.5.3
DockQ
DockQ is a single continuous quality measure for protein docked models based on the CAPRI evaluation protocol
DOVE
A Deep-learning based dOcking decoy eValuation mEthod
Emap2sec
Emap2sec is a computational tool to identify protein secondary structures
genui
The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.
gnina
A deep learning framework for molecular docking
hERG-QSAR
This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals.
iFeature
iFeature is a comprehensive Python-based toolkit for generating various numerical feature representation schemes from protein or peptide sequences. iFeature is capable of calculating and extracting a wide spectrum of 18 major sequence encoding schemes that encompass 53 different types of feature descriptors. Furthermore, iFeature also integrates five kinds of frequently used feature clustering algorithms, four feature selection algorithms and three dimensionality reduction algorithms.
JabberDock
protein docking using a density-based descriptor for atoms charge and dynamics
MEDA-Toolbox
Multivariate Exploratory Data Analysis Toolbox for Matlab
MEGADOCK
An ultra-high-performance protein-protein docking for heterogeneous supercomputers
metaMS
Processing GC-MS data with metaMS in Galaxy
MolDrug
MolDrug (from Molecule to Drug) is a python package for drug-oriented optimization on the chemical space
OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
opentelemetry-specification
Specifications for OpenTelemetry
OPERAWS
Web service wrapper for OPERA - a free and open source QSAR tool for predicting physicochemical properties and environmental fate endpoints
pbbioconda
PacBio Secondary Analysis Tools on Bioconda
SARS-CoV-2
Ongoing analysis of COVID-19 using Galaxy, BioConda and public research infrastructures
sars-cov-mpro
QSAR models and putative agents identified against SARS-CoV-2