Plas-5k Initial Structures
B. Korlepara, Divya;C.S, Vasavi;Jeurkar, Shruti;Pal, Pradeep;Roy, Subhajit;Mehta, Sarvesh;Sharma, Shubham;Kumar, Vishal;muvva, charuvaka;Sridharan, Bhuvanesh;Garg, Akshit;Modee, Rohit;Bhati, Agastya;Nayar, Divya;Priyakumar U, Deva
Description
The 7zip file contains the initial structure of all the 5000 protein-ligand complexes in pdb format. For inorganic ligand the residue name is "LIG". For peptide ligand, the sequence will be bound by last OXT and 2nd last OXT atom. Also the water molecules and Na+ and Cl- ions were removed, as they will mostly be unnecessary for ML training and it will save storage space.
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Metrics Over Time
Publication Details
DOI
Publisher
figshare
Subfield
Organic Chemistry
Field
Chemistry
Domain
Physical Sciences
Confidence Score
55%
Source
Scholar Data Model
Keywords
170203 Knowledge Representation and Machine LearningFOS: Psychology80110 Simulation and ModellingFOS: Computer and information sciencesBiophysics90302 Biomechanical EngineeringFOS: Medical engineering