aravindprasad

aravindprasad's Stars

• awslabs/dgl-lifesci

  Python package for graph neural networks in chemistry and biology

  Language:Python695144

• IFMlab/ChemFlow_py

  Computational toolbox for virtual High Throughput Screening

  Language:Python92

• 3D-e-Chem/knime-molviewer

  KNIME node which launches a web browser with moleculer viewer powered by webgl

  Language:Java3

• bymgood/Target-driven-ML-enabled-VS

  A potential solution to the early-stage small molecule hit identification

  Language:Jupyter Notebook5

• YaleDHLab/pix-plot

  A WebGL viewer for UMAP or TSNE-clustered images

  Language:JavaScript579138

• MolecularAI/DockStream

  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

  Language:Python10030

• Mukayyyy/del_jtvae

  Integration of JTVAE and DEL framework

  Language:Python33

• jules-leguy/EvoMol

  Evolutionary algorithm for molecular properties optimization

  Language:Python5517

• pyscript/pyscript

  Try PyScript: https://pyscript.com Examples: https://tinyurl.com/pyscript-examples Community: https://discord.gg/HxvBtukrg2

  Language:Python17.6k1.4k

• li-jin-xing/RDPSOVina

  A fast docking tool with the random drift particle swarm optimization and based on the framework of AutoDock Vina and PSOVina

  Language:C++64

• Xundrug/AA-Score-Tool

  a tool for protein-ligand binding affinity prediction

  Language:Python3111

• paiardin/DockingPie

  A Consensus Docking Plugin for PyMOL

  Language:Python6112

• ccsb-scripps/ADCP

  AutoDock CrankPep for peptide and disordered protein docking

  Language:C376

• insilichem/gaudi

  GaudiMM: A modular optimization platform for molecular design

  Language:Python3214

• nemo8130/CPdock

  The Complementarity Plot for protein - protein docking

  Language:PostScript31

• LLNL/FAST

  Fusion models for Atomic and molecular STructures (FAST)

  Language:Python8530

• j9650/MedusaNet

  Language:Prolog175

• miladrayka/ET_Score

  A scoring function based on Extra Trees algorithm for predicting ligand-protein binding affinity

  Language:Python83

• skalyaanamoorthy/PoseFilter

  Language:Python7

• mitch-parker/rascore

  A tool for analyzing RAS protein structures

  Language:Python4048

• jamesgleave/Deep-Docking-NonAutomated

  Language:Python4018

• cyangNYU/delta_LinF9_XGB

  Language:Jupyter Notebook144

• ccsb-scripps/AutoDock-GPU

  AutoDock for GPUs and other accelerators

  Language:C++366101

• jamesgleave/DD_protocol

  Official repository for the Deep Docking protocol

  Language:Python8829

• DeltaGroupNJUPT/Vina-GPU

  A heterogeneous OpenCL implementation of AutoDock Vina

  Language:C++8319

• lilleswing/March-Madness

  Probit Model to Predict March Madness + Fantasy Basketball

  Language:Jupyter Notebook83

• PatWalters/practical_cheminformatics_tutorials

  Practical Cheminformatics Tutorials

  Language:Jupyter Notebook730127

• laeeq80/multi-vina

  Dock Multiple Ligands with AutoDock Vina with one Command

  Language:C++116

• inpacdb/POAP

  Parallelized Open Babel & Autodock suite Pipeline

  237

• aretasg/dockit

  High-throughput molecular docking with multiple targets and ligands using Vina series engines

  Language:Python279