gdeol4

gdeol4's Stars

• gpt-engineer-org/gpt-engineer

  Platform to experiment with the AI Software Engineer. Terminal based. NOTE: Very different from https://gptengineer.app

  Language:Python52.5k5154826.8k

• volkamerlab/teachopencadd

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

  Language:Jupyter Notebook78631161208

• dptech-corp/Uni-Dock

  Uni-Dock: a GPU-accelerated molecular docking program

  Language:C++190126539

• datamol-io/molfeat

  molfeat - the hub for all your molecular featurizers

  Language:Python18895220

• dmis-lab/BERN2

  BERN2: an advanced neural biomedical namedentity recognition and normalization tool

  Language:Python17596142

• dockstring/dockstring

  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.

  Language:Python159912330

• EBjerrum/scikit-mol

  scikit-learn classes for molecular vectorization using RDKit

  Language:Jupyter Notebook12041918

• fhh2626/BFEE2

  binding free energy estimator 2

  Language:Python10875233

• jordaneremieff/django-fastapi-example

  FastAPI + Django experiment

  Language:Python1076321

• LIYUESEN/druggpt

  DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins

  Language:Python1034414

• devalab/DeepPocket

  Ligand Binding Site detection using Deep Learning

  Language:Python9133326

• dkoes/qsar-tools

  Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data

  Language:Python566028

• cimm-kzn/3D-MIL-QSAR

  Multi-instance ML for ligand bioactivity prediction

  Language:Python544918

• akensert/molgraph

  Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.

  Language:Python483285

• kienerj/molecule-slide-generator

  Generate images of molecules and their properties for use in presentations and reports

  Language:Python44159

• Novartis/pQSAR

  Massively multitask stacked model for predicting activity of thousands of biological assays

  Language:Python32316

• Carlssonlab/conformalpredictor

  Machine learning accelerated docking screens

  Language:Python27333

• gmum/mldd23

  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.

  Language:HTML226015

• jRicciL/ML-ensemble-docking

  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning

  Language:Jupyter Notebook22208

• jeffrichardchemistry/pyADA

  A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.

  Language:Jupyter Notebook21319

• LBC-LNBio/pyKVFinder

  pyKVFinder: Python-C parallel KVFinder

  Language:Python2041510

• drug-design/course

  drugdesign.org source of truth

  19102

• PatWalters/chembl_sim

  ChEMBL Similarity Search

  Language:Python16307

• taneishi/DeepLBVS

  Ligand-based Virtual Screening using Deep Learning

  Language:Python16316

• quantaosun/Zinc-Million

  Open-Sourced. Millions of small molecules will be downloaded from the ZINC database in 3D SDF file format, with one click, to get ready for a large scale virtual screening for certain protein target.

  Language:Jupyter Notebook9105

• parkyjmit/LACL

  Language:Jupyter Notebook8100

• asamallab/IMPPAT2

  Codes for cheminformatics analysis of the phytochemical space

  Language:Python4102

• yboulaamane/comp_chem_colab

  A useful collection of jupyter notebooks for computational chemists

  Language:Jupyter Notebook4101

• micahwang/ReMode

  2111

• taneishi/PCA

  Principal Component Analysis with Python

  Language:Python2101