Identification of potential tubulin polymerization inhibitors by 3D-QSAR, molecular docking and molecular dynamics

Be aware of error measures. Further studies on validation of predictive QSAR models

(2016) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

QSAR studies and design of new analogs of vitamin E with enhanced antiproliferative activity on MCF-7 breast cancer cells

(2016) Zarko Gagic et al.   Journal of the Taiwan Institute of Chemical Engineers

Design, synthesis and anti-proliferative effects in tumor cells of new combretastatin A-4 analogs

(2015) Lei Zhao et al.   CHINESE CHEMICAL LETTERS

How to Deal with Low-Resolution Target Structures: Using SAR, Ensemble Docking, Hydropathic Analysis, and 3D-QSAR to Definitively Map the αβ-Tubulin Colchicine Site

(2013) Chenxiao Da et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structural plasticity of tubulin assembly probed by vinca-domain ligands

(2012) Fanomezana M. Ranaivoson et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method

(2012) Nadine Homeyer et al.   Molecular Informatics

Comparative QSARs for antimalarial endochins: Importance of descriptor-thinning and noise reduction prior to feature selection

(2011) Probir Kumar Ojha et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Further exploring rm2 metrics for validation of QSPR models

(2011) Probir Kumar Ojha et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Drugs that target dynamic microtubules: A new molecular perspective

(2011) Richard A. Stanton et al.   MEDICINAL RESEARCH REVIEWS

3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking

(2011) Yinghua Jin et al.   MOLECULES

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

(2010) Tingjun Hou et al.   Journal of Chemical Information and Modeling

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Binding conformations and QSAR of CA-4 analogs as tubulin inhibitors

(2009) Si Yan Liao et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Design, synthesis, biochemical, and biological evaluation of nitrogen-containing trifluoro structural modifications of combretastatin A-4

(2008) John J. Hall et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis and Biological Activity of Fluorinated Combretastatin Analogues

(2008) Domenico Alloatti et al.   JOURNAL OF MEDICINAL CHEMISTRY

Combretastatin Dinitrogen-Substituted Stilbene Analogues as Tubulin-Binding and Vascular-Disrupting Agents#

(2008) Rogelio Siles et al.   JOURNAL OF NATURAL PRODUCTS