Is it possible docking and scoring new ligands with few experimental data? Preliminary results on estrogen receptor as a case study

P. Cozzini; T. Dottorini

doi:10.1016/j.ejmech.2004.02.014

Is it possible docking and scoring new ligands with few experimental data? Preliminary results on estrogen receptor as a case study

P. Cozzini, T. Dottorini

Research output: Journal Publication › Article › peer-review

8 Citations (Scopus)

Abstract

Estrogens are steroid hormones playing critical roles in several physiological processes, which bind the estrogen receptors ERα and ERβ. Aim of this work is to analyze, by different docking experiments, the behavior of a set of compounds, mimicking estrogens activity, in order to understand the relationship between ERα and such new ligands. Main goal is to verify, using a widely tested scoring software procedure applied on a set of 10 compounds, the possibility to produce new lead candidate molecules in lack of, or with few experimental data. Our preliminary results reveal the significance of HINT software as a scoring function in docking methodology and specifically, as a mean for assessing the consistency of docking solutions.

Original language	English
Pages (from-to)	601-609
Number of pages	9
Journal	European Journal of Medicinal Chemistry
Volume	39
Issue number	7
DOIs	https://doi.org/10.1016/j.ejmech.2004.02.014
Publication status	Published - Jul 2004
Externally published	Yes

Keywords

Docking
Estrogen receptor
HINT
Scoring function

ASJC Scopus subject areas

Pharmacology
Drug Discovery
Organic Chemistry

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10.1016/j.ejmech.2004.02.014

Cite this

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title = "Is it possible docking and scoring new ligands with few experimental data? Preliminary results on estrogen receptor as a case study",

abstract = "Estrogens are steroid hormones playing critical roles in several physiological processes, which bind the estrogen receptors ERα and ERβ. Aim of this work is to analyze, by different docking experiments, the behavior of a set of compounds, mimicking estrogens activity, in order to understand the relationship between ERα and such new ligands. Main goal is to verify, using a widely tested scoring software procedure applied on a set of 10 compounds, the possibility to produce new lead candidate molecules in lack of, or with few experimental data. Our preliminary results reveal the significance of HINT software as a scoring function in docking methodology and specifically, as a mean for assessing the consistency of docking solutions.",

keywords = "Docking, Estrogen receptor, HINT, Scoring function",

author = "P. Cozzini and T. Dottorini",

note = "Funding Information: We gratefully acknowledge the support of the Italian Instruction, University and Research Ministry, the University of Parma, which supplied funding, Prof. A. Olson (Scripps Research S. Diego CA) for the AutoDock-ADT software, Prof. D. Abraham and Prof. G.E. Kellogg (Virginia Commonwealth University) for the HINT software and Dr. Francesca Spyrakis for the critical suggestions.",

year = "2004",

month = jul,

doi = "10.1016/j.ejmech.2004.02.014",

language = "English",

volume = "39",

pages = "601--609",

journal = "European Journal of Medicinal Chemistry",

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publisher = "Elsevier Masson s.r.l.",

number = "7",

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T1 - Is it possible docking and scoring new ligands with few experimental data? Preliminary results on estrogen receptor as a case study

AU - Cozzini, P.

AU - Dottorini, T.

N1 - Funding Information: We gratefully acknowledge the support of the Italian Instruction, University and Research Ministry, the University of Parma, which supplied funding, Prof. A. Olson (Scripps Research S. Diego CA) for the AutoDock-ADT software, Prof. D. Abraham and Prof. G.E. Kellogg (Virginia Commonwealth University) for the HINT software and Dr. Francesca Spyrakis for the critical suggestions.

PY - 2004/7

Y1 - 2004/7

N2 - Estrogens are steroid hormones playing critical roles in several physiological processes, which bind the estrogen receptors ERα and ERβ. Aim of this work is to analyze, by different docking experiments, the behavior of a set of compounds, mimicking estrogens activity, in order to understand the relationship between ERα and such new ligands. Main goal is to verify, using a widely tested scoring software procedure applied on a set of 10 compounds, the possibility to produce new lead candidate molecules in lack of, or with few experimental data. Our preliminary results reveal the significance of HINT software as a scoring function in docking methodology and specifically, as a mean for assessing the consistency of docking solutions.

AB - Estrogens are steroid hormones playing critical roles in several physiological processes, which bind the estrogen receptors ERα and ERβ. Aim of this work is to analyze, by different docking experiments, the behavior of a set of compounds, mimicking estrogens activity, in order to understand the relationship between ERα and such new ligands. Main goal is to verify, using a widely tested scoring software procedure applied on a set of 10 compounds, the possibility to produce new lead candidate molecules in lack of, or with few experimental data. Our preliminary results reveal the significance of HINT software as a scoring function in docking methodology and specifically, as a mean for assessing the consistency of docking solutions.

KW - Docking

KW - Estrogen receptor

KW - HINT

KW - Scoring function

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U2 - 10.1016/j.ejmech.2004.02.014

DO - 10.1016/j.ejmech.2004.02.014

M3 - Article

C2 - 15236840

AN - SCOPUS:3242703329

SN - 0223-5234

VL - 39

SP - 601

EP - 609

JO - European Journal of Medicinal Chemistry

JF - European Journal of Medicinal Chemistry

IS - 7

ER -

Is it possible docking and scoring new ligands with few experimental data? Preliminary results on estrogen receptor as a case study

Abstract

Keywords

ASJC Scopus subject areas

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