TY - GEN
T1 - An evolutionary approach to drug-design using quantam binary particle swarm optimization algorithm
AU - Ghosh, Avishek
AU - Ghosh, Arnab
AU - Chowdhury, Arkabandhu
AU - Hazra, Jubin
PY - 2012
Y1 - 2012
N2 - The present work provides a new approach to evolve ligand structures which represent possible drug to be docked to the active site of the target protein. The structure is represented as a tree where each non-empty node represents a functional group. It is assumed that the active site configuration of the target protein is known with position of the essential residues. In this paper the interaction energy of the ligands with the protein target is minimized. Moreover, the size of the tree is difficult to obtain and it will be different for different active sites. To overcome the difficulty, a variable tree size configuration is used for designing ligands. The optimization is done using a quantum discrete PSO. The result using fixed length and variable length configuration are compared.
AB - The present work provides a new approach to evolve ligand structures which represent possible drug to be docked to the active site of the target protein. The structure is represented as a tree where each non-empty node represents a functional group. It is assumed that the active site configuration of the target protein is known with position of the essential residues. In this paper the interaction energy of the ligands with the protein target is minimized. Moreover, the size of the tree is difficult to obtain and it will be different for different active sites. To overcome the difficulty, a variable tree size configuration is used for designing ligands. The optimization is done using a quantum discrete PSO. The result using fixed length and variable length configuration are compared.
KW - Quantum discrete PSO
KW - Van der Wools energy
KW - Variable length structure
KW - ligand docking
KW - proteins
KW - tree representation
UR - http://www.scopus.com/inward/record.url?scp=84861156909&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84861156909&partnerID=8YFLogxK
U2 - 10.1109/SCEECS.2012.6184776
DO - 10.1109/SCEECS.2012.6184776
M3 - Conference contribution
AN - SCOPUS:84861156909
SN - 9781467315159
T3 - 2012 IEEE Students' Conference on Electrical, Electronics and Computer Science: Innovation for Humanity, SCEECS 2012
BT - 2012 IEEE Students' Conference on Electrical, Electronics and Computer Science
T2 - 2012 IEEE Students' Conference on Electrical, Electronics and Computer Science: Innovation for Humanity, SCEECS 2012
Y2 - 1 March 2012 through 2 March 2012
ER -