Evert-Homan

Evert-Homan's Stars

• lencx/ChatGPT

  🔮 ChatGPT Desktop Application (Mac, Windows and Linux)

  Language:Rust52.5k4411.1k5.9k

• mamba-org/mamba

  The Fast Cross-Platform Package Manager

  Language:C++6.8k471.7k348

• MolecularAI/aizynthfinder

  A tool for retrosynthetic planning

  Language:Python57729106131

• openmm/pdbfixer

  PDBFixer fixes problems in PDB files

  Language:Python46313196115

• chemosim-lab/ProLIF

  Interaction Fingerprints for protein-ligand complexes and more

  Language:Python3611514368

• MolecularAI/Reinvent

  Language:Python3372151108

• VirtualFlow/VFVS

  VirtualFlow for Virtual Screening

  Language:Python153122262

• isayevlab/Auto3D_pkg

  Auto3D generates low-energy conformers from SMILES/SDF

  Language:Python148123833

• MorganCThomas/MolScore

  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

  Language:Python13821223

• samsledje/ConPLex

  Adapting protein language models and contrastive learning for highly-accurate drug-target interaction prediction.

  Language:Python12141532

• LIYUESEN/druggpt

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

  Language:Python1004413

• terraytherapeutics/COATI

  COATI: multi-modal contrastive pre-training for representing and traversing chemical space

  Language:Python98235

• schrodinger/gpusimilarity

  A Cuda/Thrust implementation of fingerprint similarity searching

  Language:C++97193126

• DeltaGroupNJUPT/Vina-GPU-2.0

  Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.

  Language:C++9113629

• asarigun/awesome-denovo-papers

  Awesome De novo drugs design papers

  855010

• playmolecule/ligdream

  Novel molecules from a reference shape!

  Language:Jupyter Notebook817024

• futianfan/reinforced-genetic-algorithm

  Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm

  Language:Python662812

• keiserlab/LUNA

  Language:Jupyter Notebook4843113

• chembl/GLaDOS

  Web Interface for ChEMBL @ EMBL-EBI

  Language:JavaScript46165196

• makson96/Dynamics

  Dynamics PyMOL Plugin

  Language:Python4099816

• grisoniFr/scaffold_hopping_whales

  Code to perform scaffold hopping and virtual screening using WHALES descriptors.

  Language:Jupyter Notebook311317

• shiwentao00/Pocket2Drug

  Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.

  Language:Python21228

• discoverdata/parallel-PLANTS

  Parallel Molecular Docking using PLANTS software

  Language:Shell11203

• HuiLiuCode/MDBuilder

  model builder for molecular dynamics simulations

  Language:Python116

• Bayer-Group/CPMolGAN

  Language:HTML6302

• GIST-CSBL/LOGICS

  LOGICS: Learning optimal generative distribution for designing de novo chemical structures

  Language:Jupyter Notebook5101

• loicsamuel/knime-tsa-analysis

  Analysis of thermal shift assay data using KNIME

  51

• lstruski/Pharmacoprint

  Language:Python5214

• 3D-e-Chem/knime-plants

  KNIME nodes to configure, run and analyze PLANTS protein-ligand docking

  Language:Java37152

• StefanKohlbacher/qphar-knime-nodes

  KNIME nodes and workflow for QPhAR

  Language:Promela3100