Alternatives and similar repositories for ESPF

Users that are interested in ESPF are comparing it to the libraries listed below

• skinnider / low-data-generative-models
  ☆20Updated 4 years ago
• shenwanxiang / ChemBench
  MoleculeNet benchmark dataset & MolMapNet dataset
  ☆63Updated 3 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆39Updated 4 years ago
• PaccMann / paccmann_kinase_binding_residues
  Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…
  ☆37Updated 3 years ago
• CMACH508 / AlphaDrug
  AlphaDrug: Protein Target Specific De Novo Molecular Generation
  ☆40Updated 2 years ago
• jidushanbojue / YaSAScore
  Prediction of compound synthesis accessibility bashed on reaction knowledge graph
  ☆18Updated 3 years ago
• MolecularAI / MolBART
  Pretrained SMILES transformation model for finetuning for diverse molecular tasks.
  ☆49Updated 3 years ago
• sirimullalab / KinasepKipred
  Model to predict kinase-ligand pKi values.
  ☆12Updated 2 years ago
• idrugLab / hignn
  Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"
  ☆51Updated 2 years ago
• bm2-lab / X-MOL
  ☆36Updated 4 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• bigchem / retrosynthesis
  Applying deep neural networks for retrosynthesis tasks
  ☆37Updated 5 years ago
• cansyl / MDeePred
  Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery
  ☆28Updated 4 years ago
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆65Updated 2 months ago
• snu-lcbc / atom-in-SMILES
  Atom-in-SMILES tokenizer for SMILES strings.
  ☆40Updated last year
• totient-bio / gatnn-vs
  Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning
  ☆21Updated 4 years ago
• illidanlab / MolSearch
  Implementation of MolSearch paper
  ☆22Updated 2 years ago
• HankerWu / TamGent
  Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design
  ☆20Updated 2 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated 2 years ago
• MahaThafar / Drug-Target-Interaction-Prediciton-Method
  This repository provides an implementation of the DTiGEMSplus tool, a network-based method for computational Drug-Target Interaction pred…
  ☆27Updated 4 years ago
• josejimenezluna / xaibench_tf
  Supporting models and data to doi 10.1021/acs.jcim.1c01163
  ☆15Updated 2 years ago
• gnina / scripts
  ☆26Updated last year
• DeepGraphLearning / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆22Updated 4 years ago
• PaccMann / chemical_representation_learning_for_toxicity_prediction
  Chemical representation learning paper in Digital Discovery
  ☆61Updated last year
• grisoniFr / de_novo_design_RNN
  Code for "De novo molecular design with chemical language models"
  ☆13Updated 3 years ago
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆54Updated 3 weeks ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆18Updated 3 years ago
• Shen-Lab / gcWGAN
  Guided Conditional Wasserstein GAN for De Novo Protein Design
  ☆37Updated 4 years ago
• ml-jku / lsc
  Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
  ☆35Updated 5 years ago
• FangpingWan / DeepCPI
  ☆17Updated 5 years ago