Alternatives and similar repositories for ICNNMD

Users that are interested in ICNNMD are comparing it to the libraries listed below

• choderalab / qmlify
  ☆44Updated 3 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆36Updated last year
• michellab / BioSimSpaceTutorials
  ☆25Updated 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.
  ☆53Updated 6 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆65Updated 2 years ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆33Updated last year
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆76Updated 5 months ago
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago
• prescient-design / StrainRelief
  ☆23Updated last week
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆19Updated last year
• micahwang / RELATION
  ☆17Updated 2 years ago
• oxpig / DEVELOP
  ☆55Updated last year
• chang-group / ICoN
  Conformational sampling for highly flexible proteins
  ☆12Updated 8 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆66Updated last week
• carlesperez94 / frag_pele
  FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …
  ☆37Updated 4 years ago
• molML / traversing_chem_space
  ☆27Updated last year
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated 3 weeks ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 5 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated 2 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆43Updated last week
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆55Updated 3 years ago
• whoyouwith91 / solvation_energy_prediction
  This repo contains the codes to run solvation free energy prediction.
  ☆11Updated 3 years ago