cyangNYU / delta_LinF9_XGB

Related projects ⓘ

Alternatives and complementary repositories for delta_LinF9_XGB

• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆46Updated last year
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆10Updated 2 years ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆16Updated 8 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…
  ☆22Updated 11 months ago
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• dooo12332 / AlphaTraj
  Pocket dynamics analysis tool
  ☆12Updated 3 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆27Updated 5 months ago
• MolecularAI / Lib-INVENT-dataset
  ☆18Updated last year
• mindrank-ai / PharmaBench
  ☆26Updated 7 months ago
• litfsindt / LIT-SpaceDock
  ☆13Updated 4 months ago
• 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.
  ☆43Updated 2 weeks ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆36Updated last year
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆27Updated 4 months ago
• michellab / BioSimSpaceTutorials
  ☆25Updated 10 months ago
• yydiao1025 / MacFrag
  ☆18Updated last year
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆14Updated last month
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆37Updated last year
• micahwang / RELATION
  ☆15Updated 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.
  ☆32Updated 11 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 3 years ago
• karanicolaslab / PROTAC_ternary
  ☆16Updated 2 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 2 years ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆29Updated last month
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆30Updated 3 weeks ago
• HaotianZhangAI4Science / Delete
  Delete: Directly optimizing lead in protein pockets, including linker design, fragment elaboration, scaffold hopping and side-chain deco…
  ☆22Updated 2 months ago
• wehs7661 / REMD_analysis
  A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
  ☆12Updated last year
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated 9 months ago
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆38Updated 10 months ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated last year