Alternatives and similar repositories for molecular-surface-mining:

Users that are interested in molecular-surface-mining are comparing it to the libraries listed below

• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 2 years ago
• batistagroup / DirectMultiStep
  DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
  ☆13Updated last week
• litfsindt / LIT-SpaceDock
  ☆16Updated 9 months ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆16Updated 6 months ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆24Updated last year
• i-TripleD / iScore
  Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…
  ☆15Updated 10 months ago
• micahwang / RELATION
  ☆16Updated 2 years ago
• dooo12332 / AlphaTraj
  Pocket dynamics analysis tool
  ☆12Updated last week
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated 10 months ago
• sekijima-lab / DiffInt
  ☆16Updated 8 months ago
• joewah / PheSAExamples
  ☆11Updated 9 months ago
• SongXia-NYU / DiffDock-NMDN
  ☆13Updated 6 months ago
• sekijima-lab / mermaid
  ☆13Updated 3 years ago
• OdinZhang / Delete
  A universal structure-directed lead optimization
  ☆36Updated 3 weeks ago
• yydiao1025 / MacFrag
  ☆26Updated 2 years ago
• karanicolaslab / combichem
  Virtual screening approach for fragments selection and merging to lead-like compounds
  ☆13Updated 3 years ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated 6 months ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated 2 weeks ago
• JenniferKim09 / FFLOM
  ☆14Updated last year
• quantaosun / Gromacs-ABF
  This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…
  ☆12Updated last year
• hnlab / BindingNet
  ☆24Updated 9 months ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆31Updated last month
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆16Updated last year
• cyangNYU / delta_LinF9_XGB
  ☆14Updated 2 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆51Updated this week
• GilbertoPPereira / PROTACability
  ☆12Updated last year
• oxpig / AEV-PLIG
  ☆21Updated 2 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆38Updated last year