Protein Prediction 1 for Computational Biologists - Exercise. Exercise 1 - Introduction

Transcription

1 Protein Prediction 1 for Computational Biologists - Exercise Exercise 1 - Introduction

2 Hi :) Maria Schelling: PhD Contact me via if you have any questions/problems 2

3 About the exercise Time slot: Thursday, 14:00-15:30 Project: Prediction of per-residue features using high-resolution PDB structures and ProtVec All results will be saved on our wiki, please also upload your code there Content of the exercise will be part of the exam 3

4 General overview - subject to change Date Exercise Introduction to ProtVec, dataset and features Introduction to ProtVec in Python, data preparation Introduction to ML in Python, decide on ML model, develop model No exercise (Christi Himmelfahrt) ML presentation and refinement, performance measurements Performance evaluation No exercise (Fronleichnam) Present results, refinement Final talks (with Burkhard Rost) [Tentative] Final talks (with Burkhard Rost) [Tentative] 4

5 Features (1) Secondary structure: experimental annotation taken from DSSP in 3 or 8 states X: unresolved structure, Y: conflicting annotations for different chains [1] Kabsch, Wolfgang, and Christian Sander (1983) "Dictionary of protein secondary structure: pattern recognition of hydrogen bonded and geometrical features." Biopolymers 22.12: Solvent accessibility: experimental annotation taken from DSSP (absolute solvent accessibility) normalized to relative solvent accessibility [1] Kabsch, Wolfgang, and Christian Sander (1983) "Dictionary of protein secondary structure: pattern recognition of hydrogen bonded and geometrical features." Biopolymers 22.12: [2] Tien, Matthew Z. et al. (2013) Maximum Allowed Solvent Accessibilites of Residues in Proteins. PLOS ONE 8(11): e

6 Features (2) B-Values: experimental annotation taken from BDB normalized to have a mean of 0 and a standard deviation of 1 [1] Wouter G. Touw, Gert Vriend (2014) BDB: Databank of PDB files with consistent B-factors Protein Engineering, Design and Selection 27(11): Unresolved structure/disorder: X-characters in the secondary structure: residues without a measured structure in PDB indicator for disorder [1] Linding R. et al. (2003) Protein Disorder Prediction: Implications for Structural Proteomics Structure 11(11):

7 Groups Topic Prediction of secondary structure Prediction of solvent accessibility Prediction of B-values Prediction of disorder Group members Martin, Luna, Mariana, Binh Nathalie, Tatjana, Pia Sebastian, Joel, Nabil, Lukas Klaudia, Daniel, Florian, Luise 7

8 Tasks until next week familiarize yourself with ProtVec (and Word2Vec in general) familiarize yourself with your feature to be predicted biological meaning of the feature? how many states are possible? how many states do you want to predict? where did the data came from and how was it preprocessed? what are problems/decisions you are facing when predicting this feature? familiarize yourself with the dataset record simple statistics like the number of sequences and similar distribution of your feature states in the dataset 8

9 Next exercise Present your results - except ProtVec short presentation for each group 10 minutes, max. 5 slides Q&A about ProtVec You will get access to the wiki page after that: put all information to this page 9

10 Material ProtVec: Dataset (sequences + feature): Secondary structure: Solvent accessibility: B-value: Disorder: some of the targets saved as memmap - can be read with python using the following code: import numpy as np np.memmap(path, dtype=np.float32, mode= r, shape=shape) # path: path to memmap file # shape: length of corresponding input sequence 10