Fitting fulldataset splitting by compound type - excludes pyrrol and triamide compounds
Linear fit with ALOGP2, ALOGP and MW - excluding NB_quarterly_report_7:13

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Squaramide
###
Response Log.1.EC50 Compound_Type=squaramide

Effect Summary
Source	LogWorth	                    	PValue
ALOGP	0.941	++                  	0.11446
ALOGP2	0.376	+                   	0.42060
MW	0.131	                    	0.73961

Summary of Fit
RSquare	0.942509
RSquare Adj	0.899391
Root Mean Square Error	0.221028
Mean of Response	1.026842
Observations (or Sum Wgts)	8

Analysis of Variance
Source	DF	Sum of Squares	Mean Square	F Ratio
Model	3	3.2036369	1.06788	21.8588
Error	4	0.1954143	0.04885		Prob > F
C. Total	7	3.3990512		0.0061	

Parameter Estimates
Term	Estimate	Std Error	t Ratio	Prob>|t|
Intercept	 -1.505694	0.820596	 -1.83	0.1404
MW	 -0.000402	0.001128	 -0.36	0.7396
ALOGP	0.9244654	0.459343	2.01	0.1145
ALOGP2	 -0.050753	0.056603	 -0.90	0.4206

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Thiourea
###
Response Log.1.EC50 Compound_Type=thiourea

Effect Summary
Source	LogWorth	                    	PValue
ALOGP	0.713	+                   	0.19384
ALOGP2	0.423	+                   	0.37754
MW	0.135	                    	0.73207

Lack Of Fit
Source	DF	Sum of Squares	Mean Square	F Ratio
Lack Of Fit	35	16.867994	0.481943	1.3688
Pure Error	2	0.704176	0.352088		Prob > F
Total Error	37	17.572170		0.5112	
					Max RSq
				0.9682	

Summary of Fit
RSquare	0.206318
RSquare Adj	0.141966
Root Mean Square Error	0.689147
Mean of Response	0.305638
Observations (or Sum Wgts)	41

Analysis of Variance
Source	DF	Sum of Squares	Mean Square	F Ratio
Model	3	4.567905	1.52264	3.2061
Error	37	17.572170	0.47492		Prob > F
C. Total	40	22.140075		0.0341	

Parameter Estimates
Term	Estimate	Std Error	t Ratio	Prob>|t|
Intercept	 -1.697776	1.193033	 -1.42	0.1631
MW	0.0004986	0.001445	0.34	0.7321
ALOGP	0.5087029	0.384403	1.32	0.1938
ALOGP2	 -0.028194	0.031566	 -0.89	0.3775

###
Urea
###
Response Log.1.EC50 Compound_Type=urea

Effect Summary
Source	LogWorth	                    	PValue
MW	1.150	++                  	0.07082
ALOGP	0.210	                    	0.61679
ALOGP2	0.199	                    	0.63244

Lack Of Fit
Source	DF	Sum of Squares	Mean Square	F Ratio
Lack Of Fit	27	28.806487	1.06691	1.3810
Pure Error	1	0.772572	0.77257		Prob > F
Total Error	28	29.579059		0.5977	
					Max RSq
				0.9802	

Summary of Fit
RSquare	0.240332
RSquare Adj	0.158939
Root Mean Square Error	1.027811
Mean of Response	0.625743
Observations (or Sum Wgts)	32

Analysis of Variance
Source	DF	Sum of Squares	Mean Square	F Ratio
Model	3	9.357755	3.11925	2.9527
Error	28	29.579059	1.05639		Prob > F
C. Total	31	38.936814		0.0497	

Parameter Estimates
Term	Estimate	Std Error	t Ratio	Prob>|t|
Intercept	 -0.181574	1.875033	 -0.10	0.9235
MW	0.0034718	0.001849	1.88	0.0708
ALOGP	 -0.373592	0.738259	 -0.51	0.6168
ALOGP2	0.0371046	0.076728	0.48	0.6324

####
script
####
Fit Model(
	Y( :Log.1.EC50 ),
	Effects( :MW, :ALOGP, :ALOGP2 ),
	Personality( "Standard Least Squares" ),
	Emphasis( "Effect Leverage" ),
	Run(
		:Log.1.EC50 << {Plot Actual by Predicted( 1 ), Plot Regression( 0 ),
		Plot Residual by Predicted( 1 ), Plot Effect Leverage( 1 )}
	),
	Where( :Compound_Type == "urea" )
)
###
Fit Model(
	Y( :Log.1.EC50 ),
	Effects( :MW, :ALOGP, :ALOGP2 ),
	Personality( "Standard Least Squares" ),
	Emphasis( "Effect Leverage" ),
	Run(
		:Log.1.EC50 << {Plot Actual by Predicted( 1 ), Plot Regression( 0 ),
		Plot Residual by Predicted( 1 ), Plot Effect Leverage( 1 )}
	),
	Where( :Compound_Type == "thiourea" )
)
###
Fit Model(
	Y( :Log.1.EC50 ),
	Effects( :MW, :ALOGP, :ALOGP2 ),
	Personality( "Standard Least Squares" ),
	Emphasis( "Effect Leverage" ),
	Run(
		:Log.1.EC50 << {Lack of Fit( 0 ), Plot Actual by Predicted( 1 ),
		Plot Regression( 0 ), Plot Residual by Predicted( 1 ),
		Plot Effect Leverage( 1 )}
	),
	Where( :Compound_Type == "squaramide" )
)
####Doesn't have the exclusions listed
