Scoring function for DNA-drug docking of anticancer and antiparasitic compounds based on spectral moments of 2D lattice graphs for molecular dynamics trajectories

European Journal of Medicinal Chemistry

Volumn 44, Issue 11, 2009, Pages 4461-4469

  Pérez Montoto, Lázaro G ^a,b   Santana, Lourdes ^b   González Díaz, Humberto ^a,b  

^a Department of Organic Chemistry ^*

^b UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

Author keywords

Anticancer drugs; Antifungal compounds; Antiparasitic drugs; Complex networks; DNA drug docking; Drug design; Graph theory; Leishmania; Markov models; Molecular dynamics; Monte Carlo method; QSAR; Spectral moments; Trypanosoma cruzi

Indexed keywords

ANGELICIN; FUROCOUMARIN DERIVATIVE; PSORALEN DERIVATIVE;

ARTICLE; CHAGAS DISEASE; DRUG DESIGN; DRUG STRUCTURE; INTERCALATION COMPLEX; LEISHMANIASIS; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MONTE CARLO METHOD; MYCOSIS FUNGOIDES; PSORIASIS; PUVA; SENSITIVITY AND SPECIFICITY; ULTRAVIOLET RADIATION;

ANTINEOPLASTIC AGENTS; ANTIPARASITIC AGENTS; BINDING SITES; DNA; MARKOV CHAINS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; MONTE CARLO METHOD; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 70349767974     PISSN: 02235234     EISSN: 17683254     Source Type: Journal    
DOI: 10.1016/j.ejmech.2009.06.011     Document Type: Article

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