amp91 / PeptideModels

Related projects ⓘ

Alternatives and complementary repositories for PeptideModels

• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated 9 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• Vfold-RNA / RLDOCK
  ☆30Updated 7 months ago
• oxpig / MolSnapper
  ☆22Updated last week
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆27Updated 5 months ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆30Updated 3 weeks ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆40Updated 2 weeks ago
• PatWalters / TS
  Thompson Sampling
  ☆55Updated this week
• MolecularAI / exahustive_search_mol2mol
  ☆11Updated last month
• oxpig / DEVELOP
  ☆56Updated 8 months ago
• wenhao-gao / synformer
  ☆27Updated 3 weeks ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆21Updated last year
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆16Updated 8 months ago
• meyresearch / SILVR
  ☆33Updated 6 months ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆27Updated last month
• coleygroup / sparrow
  ☆37Updated 2 weeks ago
• jp43 / DockBox
  Python package to facilitate the use of popular docking software
  ☆14Updated last year
• MatthewMasters / EDM-Dock
  ☆32Updated last year
• rochoa85 / dockECR
  dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
  ☆24Updated 3 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆46Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆35Updated last year
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated last year
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆29Updated 10 months ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆22Updated 2 years ago
• jostorge / diffusion-hopping
  DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
  ☆26Updated last year
• THGLab / LP-PDBBind
  ☆31Updated 9 months ago
• mindrank-ai / PharmaBench
  ☆26Updated 7 months ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆30Updated 6 years ago
• ci-lab-cz / streamd
  Automate MD associated calculations
  ☆35Updated this week
• aethertier / secstructartist
  A python module to plot secondary structure schemes
  ☆25Updated last year