Alternatives and similar repositories for molecular-surface-mining

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

• monterosatx / gloop-mining
  Code used in paper for G-loop mining.
  ☆18Updated 6 months ago
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 3 years ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆26Updated 2 months ago
• litfsindt / LIT-SpaceDock
  ☆16Updated last year
• dooo12332 / AlphaTraj
  Pocket dynamics analysis tool
  ☆16Updated 4 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆50Updated 4 months ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆27Updated 5 months ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆25Updated 4 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• karanicolaslab / PROTAC_ternary
  ☆19Updated 3 years ago
• molML / RUSH
  ☆16Updated 6 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 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…
  ☆57Updated 4 months ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆20Updated last year
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆50Updated 5 months ago
• oxpig / MolSnapper
  ☆51Updated 4 months ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆70Updated 8 months ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆30Updated 3 months ago
• linfranksong / Input_TI
  ☆10Updated 5 years ago
• sekijima-lab / DiffInt
  ☆17Updated 3 months ago
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆18Updated 11 months ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year
• cyangNYU / delta_LinF9_XGB
  ☆14Updated 3 years ago
• AnyoLabs / 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…
  ☆16Updated last year
• GilbertoPPereira / PROTACability
  ☆12Updated 2 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated 3 weeks ago