Pinned Repositories
AMDock
(Linux) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
AMDock-win
(Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
Bioactivity-prediction-with-ML
Create a bioactivity prediction model using molecular descriptors (PADEL) and supervised machine learning (ML).
Biotech-Research-Hub
a comprehensive repository designed to empower researchers, scientists, and enthusiasts in the fields of bioinformatics and biotechnology. This repository serves as a one-stop destination for a myriad of invaluable resources, ranging from insightful guides and cutting-edge research papers to informative podcasts, web tools, and efficient workflows
chemix
Computer_aided_drug_discovery_kit
This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and structure-based techniques. The pipeline contains a collections of modules to perform a variety of analysis.
CSP-Analyzer
A fast and efficient multi-spectrum anlayzer for 2-D NMR Fragment Screening based on SMOTE-ENN machine-learning discriminator.
molecule-generator
Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks
virtual_libraries
Supporting code for the paper «Generative molecular design in low data regimes»
prasadtk's Repositories
prasadtk/molecule-generator
Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks
prasadtk/virtual_libraries
Supporting code for the paper «Generative molecular design in low data regimes»
prasadtk/AMDock
(Linux) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
prasadtk/AMDock-win
(Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
prasadtk/Bioactivity-prediction-with-ML
Create a bioactivity prediction model using molecular descriptors (PADEL) and supervised machine learning (ML).
prasadtk/Biotech-Research-Hub
a comprehensive repository designed to empower researchers, scientists, and enthusiasts in the fields of bioinformatics and biotechnology. This repository serves as a one-stop destination for a myriad of invaluable resources, ranging from insightful guides and cutting-edge research papers to informative podcasts, web tools, and efficient workflows
prasadtk/chemix
prasadtk/Computer_aided_drug_discovery_kit
This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and structure-based techniques. The pipeline contains a collections of modules to perform a variety of analysis.
prasadtk/CSP-Analyzer
A fast and efficient multi-spectrum anlayzer for 2-D NMR Fragment Screening based on SMOTE-ENN machine-learning discriminator.
prasadtk/DataVisualizations
prasadtk/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
prasadtk/depict
SMILES Depiction Generator
prasadtk/gmx_tutorials
GROMACS Tutorials
prasadtk/guacamol
Benchmarks for generative chemistry
prasadtk/Machine-Learning-in-Drug-Design
The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the machine learning research group GMUM.
prasadtk/molmil
WebGL based molecular viewer
prasadtk/NmrLineGuru
Release Notes for NmrLineGuru: Standalone and User-Friendly GUIs for Fast 1D NMR Lineshape Simulation and Analysis with Multi-State Equilibrium Binding Models. PLEASE SCROLL DOWN TO SEE DOWNLOAD LINKS.
prasadtk/openchemlib-js
JavaScript port of OpenChemLib
prasadtk/OpenSourceMolecularModeling.github.io
Catalog of Open Source Molecular Modeling Projects
prasadtk/plip
Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294
prasadtk/prasadtk.github.io
prasadtk/pycrash
Python crash course
prasadtk/rdeditor
Simple RDKit molecule editor GUI using PySide
prasadtk/rdkit_blog
RDKit related blog posts, notebooks, and data.
prasadtk/tanimoto_similarities
Python script to perform fingerprinting and calculate Tanimoto similarities on multiple compounds.
prasadtk/teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
prasadtk/uglymol
Macromolecular viewer for crystallographers (WebGL)
prasadtk/Verification-Page
A project for password-protecting page(s) on your website through an interstitial verification page.
prasadtk/VS-autodock-vina
Adding Virtual Screening Analysis Functionality to Vina
prasadtk/wikipedia
Wikipedia chemical structure explorer