Assessing Molecular Docking Tools to Guide Targeted Drug Discovery of CD38 Inhibitors

In Need of Bias Control: Evaluating Chemical Data for Machine Learning in Structure-Based Virtual Screening

(2019) Jochen Sieg et al.   Journal of Chemical Information and Modeling

2,4-Diamino-8-quinazoline carboxamides as novel, potent inhibitors of the NAD hydrolyzing enzyme CD38: Exploration of the 2-position structure-activity relationships

(2018) David N. Deaton et al.   BIOORGANIC & MEDICINAL CHEMISTRY

A Potent and Specific CD38 Inhibitor Ameliorates Age-Related Metabolic Dysfunction by Reversing Tissue NAD + Decline

(2018) Mariana G. Tarragó et al.   Cell Metabolism

Evaluation of AutoDock and AutoDock Vina on the CASF-2013 benchmark

(2018) Thomas Gaillard   Journal of Chemical Information and Modeling

Assessing protein–ligand interaction scoring functions with the CASF-2013 benchmark

(2018) Yan Li et al.   Nature Protocols

CASTp 3.0: computed atlas of surface topography of proteins

(2018) Wei Tian et al.   NUCLEIC ACIDS RESEARCH

The Pharmacology of CD38/NADase: An Emerging Target in Cancer and Diseases of Aging

(2018) Eduardo N. Chini et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Design of new CD38 inhibitors based on CoMFA modelling and molecular docking analysis of 4‑amino-8-quinoline carboxamides and 2,4-diamino-8-quinazoline carboxamides

(2018) B. Sepehri et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Molecular docking and CoMFA studies of thiazoloquin(az)olin(on)es as CD38 inhibitors: determination of inhibitory mechanism, pharmacophore interactions, and design of new inhibitors

(2016) Bakhtyar Sepehri et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Vina-Carb: Improving Glycosidic Angles during Carbohydrate Docking

(2016) Anita K. Nivedha et al.   Journal of Chemical Theory and Computation

Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power

(2016) Zhe Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description

(2015) Francesca Spyrakis et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

Discovery of 4-Amino-8-quinoline Carboxamides as Novel, Submicromolar Inhibitors of NAD-Hydrolyzing Enzyme CD38

(2015) J. David Becherer et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery, Synthesis, and Biological Evaluation of Thiazoloquin(az)olin(on)es as Potent CD38 Inhibitors

(2015) Curt D. Haffner et al.   JOURNAL OF MEDICINAL CHEMISTRY

Comparing sixteen scoring functions for predicting biological activities of ligands for protein targets

(2015) Weijun Xu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

The Application of Statistical Methods to Cognate Docking: A Path Forward?

(2014) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

CD38 Structure-Based Inhibitor Design Using the N1-Cyclic Inosine 5′-Diphosphate Ribose Template

(2013) Christelle Moreau et al.   PLoS One

Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods

(2013) Sereina Riniker et al.   Journal of Cheminformatics

Synthesis and activity of novel indole derivatives as inhibitors of CD38

(2013) Dongying Wu et al.   Acta Pharmaceutica Sinica B

Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons

(2011) Trent E. Balius et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Design, synthesis and biological characterization of novel inhibitors of CD38

(2011) Min Dong et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Virtual screening using molecular simulations

(2011) Tianyi Yang et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

A new Lamarckian genetic algorithm for flexible ligand-receptor docking

(2010) Jan Fuhrmann et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structural Basis for Enzymatic Evolution from a Dedicated ADP-ribosyl Cyclase to a Multifunctional NAD Hydrolase

(2009) Qun Liu et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY