Computational methods for the design of potent aromatase inhibitors

Coupled Electron Transfer and Proton Hopping in the Final Step of CYP19-Catalyzed Androgen Aromatization

(2012) Kakali Sen et al.   BIOCHEMISTRY

New aromatase inhibitors from the 3-pyridyl arylether and 1-aryl pyrrolo[2,3-c]pyridine series

(2012) Frédéric Stauffer et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Cancer treatment and survivorship statistics, 2012

(2012) Rebecca Siegel et al.   CA-A CANCER JOURNAL FOR CLINICIANS

High-throughput molecular dynamics: the powerful new tool for drug discovery

(2012) Matthew J. Harvey et al.   DRUG DISCOVERY TODAY

Influence of the Membrane Lipophilic Environment on the Structure and on the Substrate Access/Egress Routes of the Human Aromatase Enzyme. A Computational Study

(2012) Jacopo Sgrignani et al.   Journal of Chemical Information and Modeling

Docking and scoring with ICM: the benchmarking results and strategies for improvement

(2012) Marco A. C. Neves et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Novel Aromatase Inhibitors by Structure-Guided Design

(2012) Debashis Ghosh et al.   JOURNAL OF MEDICINAL CHEMISTRY

New Structure–Activity Relationships of A- and D-Ring Modified Steroidal Aromatase Inhibitors: Design, Synthesis, and Biochemical Evaluation

(2012) Carla Varela et al.   JOURNAL OF MEDICINAL CHEMISTRY

Direct spectroscopic evidence for binding of anastrozole to the iron heme of human aromatase. Peering into the mechanism of aromatase inhibition

(2011) Sara Maurelli et al.   CHEMICAL COMMUNICATIONS

Strategies of multi-objective optimization in drug discovery and development

(2011) Orazio Nicolotti et al.   Expert Opinion on Drug Discovery

Quantum mechanically derived AMBER-compatible heme parameters for various states of the cytochrome P450 catalytic cycle

(2011) Kiumars Shahrokh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure-Based Design of Potent Aromatase Inhibitors by High-Throughput Docking

(2011) Fabiana Caporuscio et al.   JOURNAL OF MEDICINAL CHEMISTRY

Design, Synthesis, and Biological Evaluation of Imidazolyl Derivatives of 4,7-Disubstituted Coumarins as Aromatase Inhibitors Selective over 17-α-Hydroxylase/C17−20 Lyase

(2011) Angela Stefanachi et al.   JOURNAL OF MEDICINAL CHEMISTRY

Homodimeric Bis-Quaternary Heterocyclic Ammonium Salts as Potent Acetyl- and Butyrylcholinesterase Inhibitors: A Systematic Investigation of the Influence of Linker and Cationic Heads over Affinity and Selectivity

(2011) Ana Conejo-García et al.   JOURNAL OF MEDICINAL CHEMISTRY

Insight into the binding interactions of CYP450 aromatase inhibitors with their target enzyme: a combined molecular docking and molecular dynamics study

(2011) Roberta Galeazzi et al.   JOURNAL OF MOLECULAR MODELING

Toxicity of Adjuvant Endocrine Therapy in Postmenopausal Breast Cancer Patients: A Systematic Review and Meta-analysis

(2011) Eitan Amir et al.   JNCI-Journal of the National Cancer Institute

Systematic Exploitation of Multiple Receptor Conformations for Virtual Ligand Screening

(2011) Giovanni Bottegoni et al.   PLoS One

Substrate Binding Process and Mechanistic Functioning of Type 1 11β-Hydroxysteroid Dehydrogenase from Enhanced Sampling Methods

(2011) Angelo D. Favia et al.   PLoS One

Virtual screening with AutoDock: theory and practice

(2010) Sandro Cosconati et al.   Expert Opinion on Drug Discovery

Theoretical and computational approaches to ligand-based drug discovery

(2010) Angelo et al.   Frontiers in Bioscience-Landmark

Single-Molecule Pulling Simulations Can Discern Active from Inactive Enzyme Inhibitors

(2010) Francesco Colizzi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Assessing Women at High Risk of Breast Cancer: A Review of Risk Assessment Models

(2010) E. Amir et al.   JNCI-Journal of the National Cancer Institute

Natural Compounds with Aromatase Inhibitory Activity: An Update

(2010) Marcy Balunas et al.   PLANTA MEDICA

A self-learning algorithm for biased molecular dynamics

(2010) Gareth A. Tribello et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

New Selective Estrogen Receptor Modulators (SERMs) in Development

(2010) Stuart L. Silverman   Current Osteoporosis Reports

An efficient steroid pharmacophore-based strategy to identify new aromatase inhibitors

(2009) Marco A.C. Neves et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Comparative review of anastrozole, letrozole and exemestane in the management of early breast cancer

(2009) Jean-Marc Nabholtz et al.   EXPERT OPINION ON PHARMACOTHERAPY

Improving Quantitative Structure−Activity Relationships through Multiobjective Optimization

(2009) Orazio Nicolotti et al.   Journal of Chemical Information and Modeling

Recipes for the Selection of Experimental Protein Conformations for Virtual Screening

(2009) Manuel Rueda et al.   Journal of Chemical Information and Modeling

Structural basis for androgen specificity and oestrogen synthesis in human aromatase

(2009) Debashis Ghosh et al.   NATURE

Epitope Characterization of an Aromatase Monoclonal Antibody Suitable for the Assessment of Intratumoral Aromatase Activity

(2009) Yanyan Hong et al.   PLoS One

Non-Steroidal Aromatase Inhibitors Based on a Biphenyl Scaffold: Synthesis, in vitro SAR, and Molecular Modelling

(2008) Toby Jackson et al.   ChemMedChem

An Integrated Approach to Ligand- and Structure-Based Drug Design: Development and Application to a Series of Serine Protease Inhibitors

(2008) Orazio Nicolotti et al.   Journal of Chemical Information and Modeling

Novel Sulfonanilide Analogs Decrease Aromatase Activity in Breast Cancer Cells: Synthesis, Biological Evaluation, and Ligand-Based Pharmacophore Identification

(2008) Bin Su et al.   JOURNAL OF MEDICINAL CHEMISTRY

Fast Three Dimensional Pharmacophore Virtual Screening of New Potent Non-Steroid Aromatase Inhibitors

(2008) Marco A. C. Neves et al.   JOURNAL OF MEDICINAL CHEMISTRY

Four-Dimensional Docking: A Fast and Accurate Account of Discrete Receptor Flexibility in Ligand Docking

(2008) Giovanni Bottegoni et al.   JOURNAL OF MEDICINAL CHEMISTRY

Biochemical and computational insights into the anti-aromatase activity of natural catechol estrogens

(2008) Marco A.C. Neves et al.   JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY