aqlaboratory / QuickBind

Related projects ⓘ

Alternatives and complementary repositories for QuickBind

• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆23Updated 5 months ago
• LPDI-EPFL / masif-neosurf
  MaSIF-neosurf: surface-based protein design for ternary complexes.
  ☆25Updated last week
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆24Updated last month
• PDBeurope / ccdutils
  A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…
  ☆46Updated 3 weeks ago
• ELELAB / PDBminer
  scripts to find PBD structures for cancer driver proteins
  ☆29Updated 8 months ago
• PeptoneLtd / proteinmpnn_ddg
  Novel estimator for the change in stability upon point mutation in monomeric and multimeric proteins.
  ☆33Updated 2 months ago
• chonglab-pitt / wedap
  Weighted Ensemble Data Analysis and Plotting
  ☆19Updated 2 months ago
• genki-kudo / Pocket-to-Concavity
  Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres
  ☆12Updated last month
• maltesie / bridge2
  GUI for interactive graph-based analyses of hydrogen bond networks in crystal structures and MD trajectories.
  ☆9Updated last year
• kamerlinlab / KIN
  Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…
  ☆12Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
  ☆26Updated last week
• compsciencelab / mdCATH
  This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…
  ☆20Updated last month
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆27Updated last week
• iamysk / AFsample2
  Modelling protein conformational landscape with Alphafold
  ☆34Updated last month
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆19Updated last month
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆17Updated last year
• karma211225 / KarmaLoop
  Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop
  ☆10Updated 5 months ago
• Bitbol-Lab / DiffPALM
  Differentiable Pairing using Alignment-based Language Models
  ☆17Updated 10 months ago
• lamm-mit / ProteinMechanicsDiffusionDesign
  ☆21Updated 9 months ago
• 3BioCompBio / pyScoMotif
  Python tool for the discovery of similar 3D structural motifs across protein structures.
  ☆25Updated last year
• matteoferla / pyrosetta-help
  Some scripts that I keep using over and over.
  ☆18Updated 8 months ago
• AspirinCode / GENiPPI
  Interface-aware molecular generative framework for protein-protein interaction modulators
  ☆11Updated this week
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆33Updated 2 months ago
• amyguo1997 / dynamic_protein_design
  Code for deep learning guided design of dynamic proteins
  ☆17Updated 4 months ago
• Graylab / DFMDock
  DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.
  ☆28Updated this week
• ci-lab-cz / streamd
  Automate MD associated calculations
  ☆35Updated this week
• haddocking / arctic3d
  Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information
  ☆27Updated last week
• bene837 / af2seq
  ☆38Updated 2 months ago
• huhlim / alphafold-multistate
  ☆31Updated 7 months ago
• biomed-AI / DiffDec
  ☆29Updated 4 months ago