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Items: 1 to 20 of 109

1.

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins.

Cramer RD, Patterson DE, Bunce JD.

J Am Chem Soc. 1988 Aug 1;110(18):5959-67. doi: 10.1021/ja00226a005. No abstract available.

PMID:
22148765
2.

Genetic programming:  a novel method for the quantitative analysis of pyrolysis mass spectral data.

Gilbert RJ, Goodacre R, Woodward AM, Kell DB.

Anal Chem. 1997 Nov 1;69(21):4381-9. doi: 10.1021/ac970460j.

PMID:
21639171
3.

Optimization by simulated annealing.

Kirkpatrick S, Gelatt CD Jr, Vecchi MP.

Science. 1983 May 13;220(4598):671-80.

PMID:
17813860
4.

A general QSAR model for predicting the acute toxicity of pesticides to Lepomis macrochirus.

Devillers J.

SAR QSAR Environ Res. 2001 Feb;11(5-6):397-417.

PMID:
11328712
5.

Application of BCUT metrics and genetic algorithm in binary QSAR analysis.

Gao H.

J Chem Inf Comput Sci. 2001 Mar-Apr;41(2):402-7.

PMID:
11277729
6.

QSAR study of steroid benchmark and dipeptides based on MEDV-13.

Liu SS, Yin CS, Li ZL, Cai SX.

J Chem Inf Comput Sci. 2001 Mar-Apr;41(2):321-9.

PMID:
11277718
7.

Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening.

Bajorath J.

J Chem Inf Comput Sci. 2001 Mar-Apr;41(2):233-45. No abstract available.

PMID:
11277704
8.
9.
11.

A widely applicable set of descriptors.

Labute P.

J Mol Graph Model. 2000 Aug-Oct;18(4-5):464-77.

PMID:
11143563
12.

Classification of kinase inhibitors using BCUT descriptors.

Pirard B, Pickett SD.

J Chem Inf Comput Sci. 2000 Nov-Dec;40(6):1431-40.

PMID:
11128102
13.

Use of automatic relevance determination in QSAR studies using Bayesian neural networks.

Burden FR, Ford MG, Whitley DC, Winkler DA.

J Chem Inf Comput Sci. 2000 Nov-Dec;40(6):1423-30.

PMID:
11128101
14.

Improving the odds in discriminating "drug-like" from "non drug-like" compounds.

Frimurer TM, Bywater R, Naerum L, Lauritsen LN, Brunak S.

J Chem Inf Comput Sci. 2000 Nov-Dec;40(6):1315-24.

PMID:
11128089
15.

Unsupervised forward selection: a method for eliminating redundant variables.

Whitley DC, Ford MG, Livingstone DJ.

J Chem Inf Comput Sci. 2000 Sep-Oct;40(5):1160-8.

PMID:
11045809
16.

Polynomial neural network for linear and non-linear model selection in quantitative-structure activity relationship studies on the internet.

Tetko IV, Aksenova TI, Volkovich VV, Kasheva TN, Filipov DV, Welsh WJ, Livingstone DJ, Villa AEP.

SAR QSAR Environ Res. 2000;11(3-4):263-80.

PMID:
10969875
18.

GRid-INdependent descriptors (GRIND): a novel class of alignment-independent three-dimensional molecular descriptors.

Pastor M, Cruciani G, McLay I, Pickett S, Clementi S.

J Med Chem. 2000 Aug 24;43(17):3233-43.

PMID:
10966742
19.

Neural network modeling for estimation of partition coefficient based on atom-type electrotopological state indices

Huuskonen JJ, Livingstone DJ, Tetko IV IV.

J Chem Inf Comput Sci. 2000 Jul;40(4):947-55.

PMID:
10955523
20.

Symbolic, neural, and Bayesian machine learning models for predicting carcinogenicity of chemical compounds.

Bahler D, Stone B, Wellington C, Bristol DW.

J Chem Inf Comput Sci. 2000 Jul-Aug;40(4):906-14.

PMID:
10955517
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