larngroup / De-Novo-Drug-Design

Related projects ⓘ

Alternatives and complementary repositories for De-Novo-Drug-Design

• bbyun28 / QSAR-DrugDiscovery-with-RDkit
  ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model
  ☆12Updated 4 years ago
• kimeguida / POEM
  Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition
  ☆14Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆18Updated last year
• 5AGE-zhang / TocoDecoy
  ☆12Updated 2 years ago
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆22Updated 2 years ago
• yydiao1025 / MacFrag
  ☆18Updated last year
• oxpig / MolSnapper
  ☆22Updated 7 months ago
• whymin / HOB
  Machine learning model for predicting Human Oral Bioavailability
  ☆13Updated 2 years ago
• ChloeKong / RG-MPNN
  ☆18Updated 2 years ago
• sun-heqi / MultiPPIMI
  A deep learning framework for predicting interactions between protein-protein interaction targets and modulators
  ☆11Updated 11 months ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆22Updated 2 years ago
• issararab / CToxPred
  Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2
  ☆18Updated last month
• Wang-Lin-boop / PPI-Miner
  A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design
  ☆14Updated last year
• Abdulk084 / CardioTox
  ☆18Updated 3 years ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated last year
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆36Updated last year
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆27Updated 5 months ago
• fimrie / DeepCoy
  ☆23Updated 9 months ago
• mindrank-ai / PharmaBench
  ☆24Updated 7 months ago
• sekijima-lab / mermaid
  ☆13Updated 3 years ago
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆19Updated 2 months ago
• LBBSoft / DeepCDA
  DeepCDA
  ☆12Updated 4 years ago
• biomed-AI / DRlinker
  ☆21Updated 2 years ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆16Updated 11 years ago
• grisoniFr / de_novo_design_RNN
  Code for "De novo molecular design with chemical language models"
  ☆12Updated 2 years ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆17Updated 2 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 4 years ago
• ohuelab / QEPPI
  Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
  ☆18Updated 11 months ago
• JingHuangLab / EViS
  EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity
  ☆13Updated 2 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆23Updated last year