File size: 2,194 Bytes
61b94f1 58c237a |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 |
---
dataset_info:
features:
- name: input_ids
sequence: int32
- name: coords
sequence:
sequence: float64
- name: label
dtype: int64
- name: token_type_ids
sequence: int8
splits:
- name: train
num_bytes: 1419748993
num_examples: 2864
- name: val
num_bytes: 394945349
num_examples: 937
- name: test
num_bytes: 214263730
num_examples: 347
download_size: 774980038
dataset_size: 2028958072
configs:
- config_name: default
data_files:
- split: train
path: data/train-*
- split: val
path: data/val-*
- split: test
path: data/test-*
---
# Mutation Stability Prediction
## Overview
The Mutation Stability Prediction (MSP) task involves classifying whether
mutations in the SKEMPI 2.0 database (J. Jankauskaite, B. Jiménez-García et al., 2019) are stabilizing or not using the provided protein structures.
Each mutation in the MSP task includes a PDB file with the residue of interest transformed to the specified mutant amino acid as well as the native PDB file.
A total of 4148 mutant structures accompanied by their 316 WT structures are provided.
Non-point mutations or mutants that caused non-binding of the complex were screened out from SKEMPI.
Additionally, mutations involving a disulfide bond and mutants from the PDBs 1KBH or 1JCK were ignored due to processing difficulties.
A label of 1 was assigned to a mutant if the Kd of the mutant protein was less than that of the wild-type protein, indicating better binding, and 0 otherwise.
If a mutant had multiple conflicting stability results in the original data, the first result seen when processing the SKEMPI dataset was used.
## Datasets
- splits:
- split-by-year:
## Format
Each item in the dataset contains the following keys:
['input_ids'] The set of atomic numbers for both the mutated and original atoms concatenated together.
['coords'] The 3D coordinates for both the mutated and original atoms concatenated together.
['label'] 1 for better binding, 0 for worse or equal.
['token_type_ids'] A mask that corresponds to which `inputs_ids`/`coords` belong to the mutated or original atoms (0 for mutated , 1 for original)
|