What this tool does

Estimates the drug-likeness of molecules and reports a score. Comes with three applicable varieties (QED_w,mo, QED_w,max, QED_w,u ).

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HINT

• All invalid, blank and comment lines are skipped when performing computations. The number of skipped lines is displayed in the resulting history item.
• QED_w,max using the set of weights that give maximal information content
• QED_w,mo using the mean weights of the optimal 1,000 weight combinations that give the highest information content
• QED_w,u with all weights as unity, hence unweighted.

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Input

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Output

MW	ALOGP	HBA	HBD	PSA	ROTB	AROM	ALERTS	QED	NAME	Ro5
286.34	1.092	6	3	101.88	4	2	1	0.737	Abacavir	0
181.21	0.481	4	2	83.47	5	0	2	0.487	Acamprosate	0
336.43	2.365	5	3	87.66	11	1	1	0.540	Acebutolol	0
151.16	1.351	2	2	49.33	2	1	1	0.633	Acetaminophen	0
222.25	0.225	5	2	115.04	3	1	1	0.727	Acetazolamide	0
324.40	3.291	4	2	92.34	6	1	1	0.772	Acetohexamide	0
411.57	3.492	6	1	47.02	7	2	1	0.688	Acetophenazine	0
329.37	3.327	4	1	39.72	4	2	0	0.917	Paroxetine	0
270.21	3.146	3	1	55.13	4	2	0	0.915	Leflunomide	0

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Cite

Bickerton et al. - Quantifying the chemical beauty of drugs