Alternatives and similar repositories for awesome-denovo-papers

Users that are interested in awesome-denovo-papers are comparing it to the libraries listed below

• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆196Updated 9 months ago
• alxfgh / Large-Language-Models-in-Chemistry
  Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…
  ☆68Updated 2 years ago
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆64Updated 5 months ago
• gnina / models
  Trained caffe models
  ☆95Updated 2 years ago
• oxpig / DeLinker
  ☆133Updated 3 years ago
• HUBioDataLab / SELFormer
  SELFormer: Molecular Representation Learning via SELFIES Language Models
  ☆103Updated 11 months ago
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆132Updated 2 months ago
• zaixizhang / FLAG
  Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"
  ☆70Updated last year
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆70Updated 8 months ago
• Wang-Lin-boop / GeminiMol
  Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…
  ☆63Updated 4 months ago
• LLNL / FAST
  Fusion models for Atomic and molecular STructures (FAST)
  ☆92Updated 2 years ago
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆158Updated last month
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆205Updated last month
• HyunSeobKim / CHEM-BERT
  pre-training BERT with molecular data
  ☆49Updated 4 years ago
• THGLab / LP-PDBBind
  ☆57Updated 4 months ago
• MolecularAI / ReinventCommunity
  ☆169Updated 3 years ago
• jamesgleave / DD_protocol
  Official repository for the Deep Docking protocol
  ☆122Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆91Updated last year
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated 11 months ago
• wenhao-gao / SynNet
  ☆93Updated 2 years ago
• EBjerrum / molvecgen
  Molecular vectorization and batch generation
  ☆50Updated 4 years ago
• OptiMaL-PSE-Lab / DeepDock
  Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…
  ☆186Updated 3 years ago
• lmqfly / Geometry-Deep-Learning-for-Drug-Discovery
  Geometry Deep Learning for Drug Discovery and Life Science
  ☆71Updated last year
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆125Updated 2 years ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆151Updated 2 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 4 years ago
• theochem / B3DB
  A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
  ☆70Updated 2 months ago
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆92Updated last year
• Layne-Huang / PMDM
  ☆142Updated 3 months ago
• HBioquant / DiffBindFR
  Diffusion model based protein-ligand flexible docking method
  ☆114Updated last year