drugdata / D3R_grandchallenge_evaluator

Related projects ⓘ

Alternatives and complementary repositories for D3R_grandchallenge_evaluator

• CCBatIIT / AlGDock
  Molecular docking with Alchemical Interaction Grids
  ☆25Updated last month
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated last year
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆60Updated 4 months ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆33Updated 3 years ago
• davidbuterez / mf-pcba
  Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper
  ☆23Updated last year
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆31Updated 10 months ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆26Updated 9 months ago
• wenhao-gao / askcos_synthesizability
  ☆27Updated 2 years ago
• CBDD / pyMDmix
  ☆13Updated 10 months ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆30Updated 5 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 3 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• volkamerlab / plipify
  ☆15Updated last year
• gnina / scripts
  ☆24Updated last year
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 9 months ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 3 years ago
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆36Updated last year
• fergaljd / cyclops
  ☆14Updated 7 years ago
• sriniker / TDT-tutorial-2014
  Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…
  ☆21Updated 6 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆31Updated last year
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated last year
• RedesignScience / AlphaSpace2
  Protein surface topographical mapping tool
  ☆26Updated last year
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆22Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• aretasg / dockit
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆29Updated 4 years ago
• ncats / herg-ml
  ☆16Updated last year
• josejimenezluna / molgrad
  Supporting code for doi 10.1021/acs.jcim.0c01344
  ☆22Updated 2 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆37Updated 4 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆23Updated last year
• docking-org / ChemInfTools
  A collection of small scripts and utilities that would otherwise float around in other repositories
  ☆13Updated 2 years ago