Virtual Computational Chemistry Laboratory

Software Groups of Indices Contributor


Molecular properties

Molecular properties calculated from models together with some empirical descriptors.


RelNo

Symbol

Name

References

1Uiunsaturation index

Todeschini, R. & Consonni, V.
Handbook of Molecular Descriptors.
Wlley-VCH.Weinheim (Germany), (2000).

2Hyhydrophilic factor

Todeschini, R. & Consonni, V.
Handbook of Molecular Descriptors.
Wlley-VCH.Weinheim (Germany), (2000).

3AMRGhose-Crippen molar refractivity

Viswanadhan, V.N., Ghose, A.K.,
Revankar, G.R. & Robins, R.K.
J. Chem. Inf. Comput. Sci.,
(1989), 29,163-172.

4PSAfragment-based polar surface area

Ertl, P.,.Rohde,.B.,& Selzer, P.
J. Med. Chem., (2000), 43, 3714-3717.

5MLOGPMoriguchi octanol-water partition coeff. (logP)

Moriguchi, I., Hirono, S., Liu, Q.,
Nakagome, I. & Matsushita,Y.  
Chem. Pharm. Bull., (1992), 40, 127-130.

6MLOGP2Squared Moriguchi octanol-water partition coeff. (logP^2)
7ALOGPGhose-Crippen octanol-water partition coeff. (logP)

Viswanadhan, V.N., Ghose, A.K.,
Revankar, G.R. & Robins, R.K.
J. Chem. Inf. Comput. Sci.,
(1989), 29,163-172.

8ALOGP2Squared Ghose-Crippen octanol-water partition coeff. (logP^2)
9LAILipinski Alert index (drug-like index) 
10GVWAI-80Ghose-Viswanadhan-Wendoloski Alert index at 80% (drug-like index)

Ghose, A.K., Viswanadhan,
& Wendoloski, J.J.
J. Comb. Chem., (1999), 1,55-68.

11GVWAI-50Ghose-Viswanadhan-Wendoloski Alert index at 50% (drug-like index)
12Inflammat-80Ghose-Viswanadhan-Wendoloski antiinflammatory at 80% (drug-like index)
13Inflammat-50Ghose-Viswanadhan-Wendoloski antiinflammatory at 50% (drug-like index)
14Depressant-80Ghose-Viswanadhan-Wendoloski antidepressant at 80% (drug-like index)
15Depressant-50Ghose-Viswanadhan-Wendoloski antidepressant at 50% (drug-like index)
16Psychotic-80Ghose-Viswanadhan-Wendoloski antipsychotic at 80% (drug-like index)
17Psychotic-50Ghose-Viswanadhan-Wendoloski antipsychotic at 50% (drug-like index)
18Hypertens-80Ghose-Viswanadhan-Wendoloski antihypertensive at 80% (drug-like index)
19Hypertens-50Ghose-Viswanadhan-Wendoloski antihypertensive at 50% (drug-like index)
20Hypnotic-80Ghose-Viswanadhan-Wendoloski hypnotic at 80% (drug-like index)
21Hypnotic-50Ghose-Viswanadhan-Wendoloski hypnotic at 50% (drug-like index)
22Neoplastic-80Ghose-Viswanadhan-Wendoloski antineoplastic at 80% (drug-like index)
23Neoplastic-50Ghose-Viswanadhan-Wendoloski antineoplastic at 50% (drug-like index)
24Infective-80Ghose-Viswanadhan-Wendoloski antiinfective at 80% (drug-like index)
25Infective-50Ghose-Viswanadhan-Wendoloski antiinfective at 50% (drug-like index)
26BLTF96Verhaar model of Fish base-line toxicity from MLOGP (mmol/l) 
27BLTD48Verhaar model of Daphnia base-line toxicity from MLOGP (mmol/l) 
28BLTA96Verhaar model of Algae base-line toxicity from MLOGP (mmol/l) 
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