id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-312757-58p5b2vw	Pérez-Montoto, Lázaro G.	Scoring function for DNA–drug docking of anticancer and antiparasitic compounds based on spectral moments of 2D lattice graphs for molecular dynamics trajectories	2009-11-30		.txt	text/plain	4825	256	53	Abstract We introduce here a new class of invariants for MD trajectories based on the spectral moments πk (L) of the Markov matrix associated to lattice network-like (LN) graph representations of Molecular Dynamics (MD) trajectories. We propose this new model as a scoring function to guide DNA-docking studies in the drug design of new coumarins for anticancer or antiparasitic PUVA therapy. In addition, predicting drug activity we can use 3D drugtarget QSAR/QSBR models as scoring function to guide the search of optimal drug-target interaction geometries in drug-target docking studies [42] [43] [44] . The new model is also QSBR that has potential applications as scoring function for DNA-furocoumarin docking studies. The DNA-drug docking molecular dynamics trajectories or energetic profiles of all the starting intercalation complexes were obtained by means of the Monte Carlo [155] method, using the HyperChem package. We can obtain new types of 2D graph theoretical representation for Molecular Dynamics (MD) trajectories that resemble LNs used for DNA and protein sequences.	./cache/cord-312757-58p5b2vw.txt	./txt/cord-312757-58p5b2vw.txt