Monica Clementi

University of Perugia

Author Statistics

Papers

Citation

H-Index

i-10 index

Research Trends

Author Order

Document Type

Co-Authors

Sérgio Clementi

University of Perugia

Gabriele Cruciani

University of Perugia

Bruno Romano

Universidade Federal de Santa Catarina

Manuel Pastor

Pompeu Fabra University

Marco Fornaciari

University of Perugia

Fabio Orlandi

University of Perugia

Sara Clementi

University of Perugia

Jonas Nilsson

Uppsala University

Massimo Baroni

Molecular Discovery (United Kingdom)

Violetta Cecchetti

University of Perugia

Cooperative Institutions

University of Perugia

Heinrich Heine University Düsseldorf

Molecular Discovery (United Kingdom)

University of Padua

Novo Nordisk (Denmark)

University of Bologna

University of Naples Federico II

Rega Institute for Medical Research

Istituto di Genetica Molecolare

Novel (United States)

Author Statistics

Papers

Citation

H-Index

i-10 index

Research Field

The GOLPE procedure for predicting olive crop production from climatic parameters

Journal of Chemometrics (2001)

Monica Clementi Sérgio Clementi Marco Fornaciari Fabio Orlandi Bruno Romano

This paper reviews the philosophy of the GOLPE procedure, explaining the reasons for the validation criterion and variable selection method used and comparing GOLPE with other regression and variable selection methods. Its application to olive production, for a training set of 16 years, allows one to improve the uncertainty of prediction of the yearly crop production from temperature, rain, heliophany, humidity and wind from 30% to 14% and to indicate the climatic parameters affecting crop production. Copyright © 2001 John Wiley & Sons, Ltd.

Crop Production

10.1002/cem.670.abs

Cite

Citations (1)

Robust multivariate statistics and the prediction of protein secondary structure content

Protein Engineering Design and Selection (1997)

Monica Clementi Sara Clementi Gabriele Cruciani Manuel Pastor Austin Davis

Castagni 16, 06143 Perugia, and to protein structure prediction in particular.

Content (measure theory)

10.1093/protein/10.7.747

Cite

Citations (10)

Chemometric Methodologies in a Quantitative Structure−Activity Relationship Study: The Antibacterial Activity of 6-Aminoquinolones

Journal of Medicinal Chemistry (1997)

Violetta Cecchetti Enrica Filipponi Arnaldo Fravolini Oriana Tabarrini Daniela Bonelli

The paper illustrates the chemometric strategies appropriate for extracting information from a large amount of biological data regarding the antibiotic activity of 6-aminoquinolones. The unique framework based on principal component analysis, projection onto latent structures, and response surface methodologies permits the structure−activity correlations to be shown and to suggest new compounds for further testing. The low activity of the suggested molecules points out the limitations of quantitative structure−activity relationship models when the training set is not properly designed in order to balance all the structural variations taken into account.

Structure–activity relationship

10.1021/jm960385p

Cite

Citations (22)

Chemometric Detection of Binding Sites of 7TM Receptors

Springer eBooks (2000)

Monica Clementi Sara Clementi Sérgio Clementi Gabriele Cruciani Manuel Pastor

10.1007/978-1-4615-4141-7_24

Cite

Citations (4)

Peptide studies by means of principal properties of amino acids derived from MIF descriptors

Journal of Chemometrics (2004)

Gabriele Cruciani Massimo Baroni Emanuele Carosati Monica Clementi Roberta Valigi

Abstract The paper derives a new set of principal properties (PPs) for coded amino acids from GRID maps and experimental data. The three scales characterize side chains according to their polarity (PP 1 ), size/hydrophobicity (PP 2 ) and H‐bonding capability (PP 3 ) and can be used profitably both for describing and designing peptide series. The new parameters are further used to develop modified auto‐ and cross‐covariance transforms which appear to be even more suitable for the stated goals, as they label each peptide according to its bonding capabilities. Copyright © 2004 John Wiley & Sons, Ltd.

Polarity (international relations)

10.1002/cem.856

Cite

Citations (58)

6-Substituted Benzopyrans as Potassium Channel Activators: Synthesis, Vasodilator Properties, and Multivariate Analysis

Journal of Medicinal Chemistry (1999)

Raimund Mannhold Gabriele Cruciani Horst Weber Horst Lemoine Andrea Derix

During the last 10 years compounds have been discovered which can activate or block KATP channels. In particular, K channel activators (KCA) have been found to be smooth muscle relaxants with their main utility in hypertension and bronchodilation. In this paper we describe the synthesis of new KCA of the benzopyran type with a fixed 4-substituent and a systematic variation in the 6-position. The relaxant potency in rat aorta and trachea was used for biological characterization of the benzopyrans. In both biological test systems, they exhibit potency ranges of more than 3 log units. Structure−activity relationships are investigated by principal component analysis (PCA) and partial least-squares (PLS) analysis. Most striking outliers in an initial PLS analysis of the entire database were the unsubstituted 6-H compound 13 as well as 34 and 35. For the remaining set of 31 compounds, a 3-component PLS model explains the variance in biological activity to 81% in the aortic and to 82% in the tracheal test system. 6-Substituents influence affinity by a direct (presumably dipolar) interaction with the receptor site. According to the 2D-plot of the partial PLS weights, a strong electronegativity as well as high values for the integy moment and for the heat of formation in water dominate the first component; low values for substituent size (as defined by globularity or surface) are in addition favorable for high potency. High lipophilicity and low minimum energies of interaction dominate the second component. Chemical descriptors for the biological potency of the test set in rat aorta and rat trachea are very similar according to the almost identical projection of the Y-variables onto the X-component space.

Radioligand

Benzopyrans

10.1021/jm981047m

Cite

Citations (53)

The GOLPE procedure for predicting olive crop production from climatic parameters

Journal of Chemometrics (2001)

Monica Clementi Sérgio Clementi Marco Fornaciari Fabio Orlandi Bruno Romano

Abstract This paper reviews the philosophy of the GOLPE procedure, explaining the reasons for the validation criterion and variable selection method used and comparing GOLPE with other regression and variable selection methods. Its application to olive production, for a training set of 16 years, allows one to improve the uncertainty of prediction of the yearly crop production from temperature, rain, heliophany, humidity and wind from 30% to 14% and to indicate the climatic parameters affecting crop production. Copyright © 2001 John Wiley & Sons, Ltd.

Crop Production

10.1002/cem.670

Cite

Citations (8)