Screening of selective histone deacetylase inhibitors by proteochemometric modeling

BMC Bioinformatics

Table 6 The activity data and P0-GD model predict affinity data of ten HDAC inhibitors ^a

Class I		Class IIa		Class IIb
HDAC2	HDAC8	HDAC4	HDAC7	HDAC6
Pan-HDAC inhibitors
TSA
S	W	S	S	S
−0.720	*0.342*	*1.027*	*0.660*	*0.087*
SAHA
S	W	S	S	S
−0.464	−1.092	*0.687*	*1.031*	−0.094
Panbinostat(LBH589)
S	W	S	S	W
*0.742*	*0.391*	*0.524*	*0.347*	*0.996*
Belinostat(PXD-101)
S	W	S	S	S
*0.327*	−0.330	*1.183*	*0.643*	*1.339*
Class I-specific inhibitors
MGCD0103
S	N	N	N	N
*0.296*	−0.946	−0.557	−1.018	−0.963
depsipeptide(FK228)
S	nd	W	nd	N
*0.954*	−0.095	*0.687*	*0.438*	−0.167
Apicidin
S	W	N	N	N
*0.238*	*0.096*	−0.501	−0.176	−0.120
Class II-specific inhibitors
APHA
nd	nd	S	nd	nd
−0.196	−0.089	−0.204	−0.194	*0.271*
Tubacin
nd	nd	nd	nd	S
*0.148*	−0.687	−0.293	−0.301	*1.414*
NCT-10a
nd	nd	W	nd	S
−0.405	−0.731	*0.137*	*0.159*	*0.010*

^a S, W,N and nd is the experimental affinity of inhibitors and the numerical number is the predicted affinity data. Those predicted values larger than 0 are supposed to have inhibition with highlighted.
S strong inhibition.
W weak inhibition.
N no inhibition.
nd no data pubilshed.

ISSN: 1471-2105