prasadtk Goto Github PK

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.

datavisualizations

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

depict

SMILES Depiction Generator

gmx_tutorials

GROMACS Tutorials

guacamol

Benchmarks for generative chemistry

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.

molecule-generator

Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks

molgears

molgears

molmil

WebGL based molecular viewer

mychembl

myChEMBL Interface

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.

openchemlib-js

JavaScript port of OpenChemLib

opensourcemolecularmodeling.github.io

Catalog of Open Source Molecular Modeling Projects

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.github.io

rdeditor

Simple RDKit molecule editor GUI using PySide

rdkit_blog

RDKit related blog posts, notebooks, and data.

tanimoto_similarities

Python script to perform fingerprinting and calculate Tanimoto similarities on multiple compounds.

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

uglymol

Macromolecular viewer for crystallographers (WebGL)

verification-page

A project for password-protecting page(s) on your website through an interstitial verification page.

virtual_libraries

Supporting code for the paper «Generative molecular design in low data regimes»

vs-autodock-vina

Adding Virtual Screening Analysis Functionality to Vina