| 主权项 |
1. A computer-implemented method for predicting hot-spot amino acid residues of a protein, or portion thereof, wherein the protein, or portion thereof, is represented in a structural model comprising a plurality of amino acid residues, the method comprising:
(a) selecting from the plurality of amino acid residues of the model, a cluster of highly hydrophobic amino acid residues, wherein the cluster comprises two or more amino acid residues each having an effective-hydrophobicity greater than a chosen threshold, and wherein each amino acid residue in the cluster is within a first defined distance of at least one other amino acid residue in the cluster; (b) selecting from the plurality of amino acid residues of the model, one or more solvent-exposed polar amino acid residues within a second defined distance of at least one amino acid residue in the cluster of highly hydrophobic amino acid residues; (c) removing from the cluster of highly hydrophobic amino acid residues and from the one or more solvent-exposed polar amino acid residues those amino acid residues that do not meet a criterion for evolutionary conservation, to produce a set of one or more predicted hot-spot amino acid residues; and (d) storing the one or more predicted hot-spot amino acid residues. |
