Prasad's repositories
teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
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
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.
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.
guacamol
Benchmarks for generative chemistry
wikipedia
Wikipedia chemical structure explorer
openchemlib-js
JavaScript port of OpenChemLib
rdkit_blog
RDKit related blog posts, notebooks, and data.
OpenSourceMolecularModeling.github.io
Catalog of Open Source Molecular Modeling Projects
Bioactivity-prediction-with-ML
Create a bioactivity prediction model using molecular descriptors (PADEL) and supervised machine learning (ML).
tanimoto_similarities
Python script to perform fingerprinting and calculate Tanimoto similarities on multiple compounds.
molmil
WebGL based molecular viewer
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
CSP-Analyzer
A fast and efficient multi-spectrum anlayzer for 2-D NMR Fragment Screening based on SMOTE-ENN machine-learning discriminator.
plip
Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to š Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294
VS-autodock-vina
Adding Virtual Screening Analysis Functionality to Vina
virtual_libraries
Supporting code for the paper Ā«Generative molecular design in low data regimesĀ»
AMDock-win
(Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
AMDock
(Linux) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
rdeditor
Simple RDKit molecule editor GUI using PySide
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.
uglymol
Macromolecular viewer for crystallographers (WebGL)
depict
SMILES Depiction Generator
gmx_tutorials
GROMACS Tutorials
molecule-generator
Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks
Verification-Page
A project for password-protecting page(s) on your website through an interstitial verification page.
molgears
molgears