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In-Depth Information
Another approach is based on Inverse Docking, a method used for finding
proteins associated with potential toxicity and side effect that bind with a specific
ligand. INVDOCK uses a flexible docking algorithm to find potential toxicity
targets of a small molecule [53]. Another software based on inverse docking is
PharmMapper, a freely web server (http://59.78.96.61/pharmmapper/) that
provides an
in silico
target prediction method for a given compound by
prospecting the potential ligand binding sites stored in potential drug target
database, which can be related to toxicity [58].
Therefore, it would be interesting to use more than one activity prediction
software, in the search for a new drug, with different methodologies, which makes
the results more reliable. This can reduce costs and risks related to drug
candidates that are discontinued in advanced clinical phases, due to toxicity
problems.
ACKOWLEDGEMENTS
We acknowledge financial support from FAPESP and CNPQ.
CONFLICTS OF INTEREST
The authors confirms that this chapter contents have no conflict of interest.
REFERENCES
[1]
Yamashita F, Hashida M,
In Silico
Approaches for Predicting ADME Properties of Drugs,
Drug Metabolism and Pharmacokinetics, 2004, 19(5):327-38.
[2]
Li AP,
In vitro
approaches to evaluate ADMET drug properties, Current Topics in
Medicinal Chemistry, 2004, 4(7):701-6.
[3]
van de Waterbeemd H, Gifford E, ADMET
in silico
modelling: towards prediction
paradise? Nature Reviews Drug Discovery, 2003, 2(3):192-204.
[4]
Hou T, Wang J, Zhang W, Xu X, ADME evaluation in drug discovery. 7. Prediction of oral
absorption by correlation and classification, Journal of Chemical Information and
Modeling, 2007, 47(1):208-18.
[5]
Cruciani G, Carosati E, De Boeck B, Ethirajulu K, Mackie C, Howe T, Vianello R,
MetaSite: understanding metabolism in human cytochromes from the perspective of the
chemist, Journal of Medicinal Chemistry, 2005, 48(22):6970-9.
[6]
Moroy G, Martiny VY, Vayer P, Villoutreix BO, Miteva MA, Toward
in silico
structure-
based ADMET prediction in drug discovery, Drug Discovery Today. 2012,17(1-2):44-55.
