Molecular similarity and diversity in chemoinformatics: from theory to applications
AG Maldonado, JP Doucet, M Petitjean, BT Fan - Molecular diversity, 2006 - Springer
This review is dedicated to a survey on molecular similarity and diversity. Key findings reported
in recent investigations are selectively highlighted and summarized. Even if this overview …
in recent investigations are selectively highlighted and summarized. Even if this overview …
Applications of the radius-diameter diagram to the classification of topological and geometrical shapes of chemical compounds
M Petitjean - Journal of chemical information and computer …, 1992 - ACS Publications
Many structural indices may be found in the chemical literature. 1-4 Most of them have been
used in QSAR studies, and in such cases, they must meet two different requirements. They …
used in QSAR studies, and in such cases, they must meet two different requirements. They …
PockDrug-Server: a new web server for predicting pocket druggability on holo and apo proteins
…, A Borrel, C Geneix, M Petitjean… - Nucleic acids …, 2015 - academic.oup.com
Predicting protein pocket's ability to bind drug-like molecules with high affinity, ie druggability,
is of major interest in the target identification phase of drug discovery. Therefore, pocket …
is of major interest in the target identification phase of drug discovery. Therefore, pocket …
Chirality and symmetry measures: A transdisciplinary review
M Petitjean - Entropy, 2003 - mdpi.com
Many quantitative measures of the degree of chirality or symmetry of a set have been
proposed in the literature. The main approaches from various areas are reviewed: chemistry, …
proposed in the literature. The main approaches from various areas are reviewed: chemistry, …
CoMPARA: collaborative modeling project for androgen receptor activity
Background: Endocrine disrupting chemicals (EDCs) are xenobiotics that mimic the interaction
of natural hormones and alter synthesis, transport, or metabolic pathways. The prospect …
of natural hormones and alter synthesis, transport, or metabolic pathways. The prospect …
PockDrug: A model for predicting pocket druggability that overcomes pocket estimation uncertainties
A Borrel, L Regad, H Xhaard, M Petitjean… - Journal of chemical …, 2015 - ACS Publications
Predicting protein druggability is a key interest in the target identification phase of drug
discovery. Here, we assess the pocket estimation methods’ influence on druggability predictions …
discovery. Here, we assess the pocket estimation methods’ influence on druggability predictions …
[HTML][HTML] Orofacial myofunctional therapy in obstructive sleep apnea syndrome: a pathophysiological perspective
V Koka, A De Vito, G Roisman, M Petitjean… - Medicina, 2021 - mdpi.com
Obstructive sleep apnea (OSA) syndrome is a multi-factorial disorder. Recently identified
pathophysiological contributing factors include airway collapsibility, poor pharyngeal muscle …
pathophysiological contributing factors include airway collapsibility, poor pharyngeal muscle …
Global vision of druggability issues: applications and perspectives
H Abi Hussein, C Geneix, M Petitjean, A Borrel… - Drug discovery today, 2017 - Elsevier
During the preliminary stage of a drug discovery project, the lack of druggability information
and poor target selection are the main causes of frequent failures. Elaborating on accurate …
and poor target selection are the main causes of frequent failures. Elaborating on accurate …
On the analytical calculation of van der Waals surfaces and volumes: some numerical aspects
M Petitjean - Journal of Computational Chemistry, 1994 - Wiley Online Library
A fast computer algorithm is presented for complete analytical calculation of van der Waals
surfaces and volumes. Connolly’s analytical algorithms, computing second-and third-order …
surfaces and volumes. Connolly’s analytical algorithms, computing second-and third-order …
Control of peptide nanotube diameter by chemical modifications of an aromatic residue involved in a single close contact
…, JM Verbavatz, M Petitjean… - Proceedings of the …, 2011 - National Acad Sciences
Supramolecular self-assembly is an attractive pathway for bottom-up synthesis of novel
nanomaterials. In particular, this approach allows the spontaneous formation of structures of well-…
nanomaterials. In particular, this approach allows the spontaneous formation of structures of well-…