- Mombelli E (2008) An evaluation of the pre-
dictive ability of the QSAR software packages,
DEREK, HAZARDEXPERT and TOPKAT,
to describe chemically-induced skin irritation.
Altern Lab Anim 36:15–24 - Daina A, Michielin O, Zoete V (2017) Swis-
sADME: a free web tool to evaluate pharma-
cokinetics, drug-likeness and medicinal
chemistry friendliness of small molecules. Sci
Rep 7:42717 - Cheng F, Li W, Zhou Y, Shen J, Wu Z, Liu G,
Lee PW, Tang Y (2012) admetSAR: a com-
prehensive source and free tool for assessment
of chemical ADMET properties. J Chem Inf
Model 52:3099–3105 - Suryanarayanan V, Singh SK (2015) Assess-
ment of dual inhibition property of newly
discovered inhibitors against PCAF and
GCN5 through insilico screening, molecular
dynamics simulation and DFT approach. J
Recept Signal Transduct Res 35:370–380- Fukunishi Y, Kurosawa T, Mikami Y, Hv N
(2014) Prediction of synthetic accessibility
based on commercially available compound
databases. J Chem Inf Model 54:3259–3267 - Genheden S, Ulf R (2015) The MM/PBSA
and MM/GBSA methods to estimate ligand-
binding affinities. Expert Opin Drug Discov
10:449–461 - Bochevarov AD, Harder E, Hughes TF,
Greenwood JR, Braden DA, Philipp DM,
Rinaldo D, Halls MD, Zhang J, Friesner RA
(2013) Jaguar: a high-performance quantum
chemistry software program with strengths in
life and materials sciences. Int J Quantum
Chem 113:2110–2142
86 Venkatesan Suryanarayanan et al.