THOUGH M1

Names

More detailed information about this field from each metasource. ×

THOUGH M1

metasource: BiŌkeanós-Medsourcing
version: 0.0.1:2022-11-04T13:34:25.975929

---

THOUGH-M1

metasource: BiŌkeanós-Medsourcing
version: 0.0.1:2022-11-04T13:34:25.975929

Close

Other names: THOUGH-M1

A non-redundant and representative dataset of ligand-binding pockets extracted from proteins with globally unrelated sequences and structures. The dataset comprises 7,524 experimental structures of protein-ligand complexes with pockets predicted by Fpocket. It is divided into two subsets, 505,116 pairs of pockets binding chemically similar molecules and 556,810 pairs of pockets binding different ligands.

Webpage:

Licence:

Publications:

Publications

More detailed information about this field from each metasource. ×

Comparative assessment of strategies to identify similar ligand-binding pockets in proteins
PMID: 29523085

metasource: BiŌkeanós-Medsourcing
version: 0.0.1:2022-11-04T13:34:25.975929

Close

• Comparative assessment of strategies to identify similar ligand-binding pockets in proteins PubMed citations: 16.

  16 articles citing: Comparative assessment of strategies to identify similar ligand-binding pockets in proteins

  ×

  Pocket2Drug: An Encoder-Decoder Deep Neural Network for the Target-Based Drug Design. PMID:35359869

  ---

  Comprehensive Survey of Recent Drug Discovery Using Deep Learning. PMID:34576146

  ---

  CHARMM-GUI LBS Finder & Refiner for Ligand Binding Site Prediction and Refinement. PMID:34296608

  ---

  Exploring existing drugs: proposing potential compounds in the treatment of COVID-19. PMID:33655082

  ---

  Ligand-Binding-Site Refinement to Generate Reliable Holo Protein Structure Conformations from Apo Structures. PMID:33337877

  ---

  Predicting binding sites from unbound versus bound protein structures. PMID:32985584

  ---

  BionoiNet: ligand-binding site classification with off-the-shelf deep neural network. PMID:32053156

  ---

  Hinge Region in DNA Packaging Terminase pUL15 of Herpes Simplex Virus: A Potential Allosteric Target for Antiviral Drugs. PMID:31614784

  ---

  Ligand-Binding-Site Structure Refinement Using Molecular Dynamics with Restraints Derived from Predicted Binding Site Templates. PMID:31557013

  ---

  High Impact: The Role of Promiscuous Binding Sites in Polypharmacology. PMID:31295958

  ---

  PatchSearch: a web server for off-target protein identification. PMID:31131411

  ---

  Stalis: A Computational Method for Template-Based Ab Initio Ligand Design. PMID:30829435

  ---

  DeepDrug3D: Classification of ligand-binding pockets in proteins with a convolutional neural network. PMID:30716081

  ---

  Adaptable Small Ligand of CYP1 Enzymes for Use in Understanding the Structural Features Determining Isoform Selectivity. PMID:30613334

  ---

  Binding site matching in rational drug design: algorithms and applications. PMID:30169563

  ---

  Large-scale computational drug repositioning to find treatments for rare diseases. PMID:29560273