COMS 482: unofficial class blog


Lecture 20: Autofocus & Protein Sequence Design

Posted in Class Notes by Elliott Back on March 9th, 2005. [Del.icio.us]

Autofocus, Foreground and background differentiation:

Given a 2d array of pixels with scores ai representing the likelyhood that pixel i is in the foreground, bi representing the likelyhood that i is in the background, and pij representing a penalty on adjacent pixels who are not both in the foreground or both in the backgroun, we can partition the pixels into two sets, A and B, such that we maximize:

q(A, B) = sum(ai in A) + sum(bj in B) - sum(pij adjacent and not in same set)

This is equivalent to minimizing:

q’(A, B) = sum(bi in A) + sum(aj in B) + sum(pij adjacent and not in same set)

Graph G = (V,E):

    1) A vertex for each pixel, s, t
    2) An edge from s to each pixel j with capacity aj
    3) An edge from each pixel i with capacity bi to t
    4) For adjacent pixels i, j an edge from i->j and j->i of capacity pij

Pixel Graph

Imagine that you pay aj for j in B, bi for i in A, and pij for adjacent pixels. The min-cut (max flow) is the minimization of these sets.

Protein Sequence Design: [Kleinberg ‘99]

The protein folding problem: given a sequence of amino acids, we want to predict the protein structure. From the other direction, given a particular protein fold, what is the best sequence of amino acids to fit it? If we reduce the set of amino acids to hydrophilic / polar (hydrophobic), we have a reasonable problem.

Let H be the set of amino acids that are hydrophilic, and a < 0, B > 0. Then:

q(H) = a*(# of h->h contacts) + B * sum(exposed surface of residue) for all i in H

We can rewrite q(H) as:

q(H) = a*(# of all contacts) + |a| * (# of contacts not h->h) + B * sum(exposed surface of residue) for all i in H

Our goal is to minimize

q(H) = |a|*(# of contacts not h->h) + sum(Si) for all i in H

Graph G = (V,E):

    1) A vertex i for each amino acid, s, t, and cij for all contacts
    2) An edge s->cij for all i, j with capacity |a|
    3) An edge cij->i,j with infinite capacity
    4) An edge i->t with capacity B - Si

Protein Sequence Flow Graph

The cost of the cut:

sum(B*S(i)) for all i in A + sum(|a|) for all cij with i or j in B

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