Advances and challenges in drug design against tuberculosis: application of in silico approaches

Cryo-electron microscopy for structural analysis of dynamic biological macromolecules

(2018) Kazuyoshi Murata et al.   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

Structural comparison of Mtb-DHFR and h-DHFR for design, synthesis and evaluation of selective non-pteridine analogues as antitubercular agents

(2018) Kalicharan Sharma et al.   BIOORGANIC CHEMISTRY

Development of a machine-learning model to predict Gibbs free energy of binding for protein-ligand complexes

(2018) Gabriela Bitencourt-Ferreira et al.   BIOPHYSICAL CHEMISTRY

Protein structure-based drug design: from docking to molecular dynamics

(2018) Paweł Śledź et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Discovery and development of novel salicylate synthase (MbtI) furanic inhibitors as antitubercular agents

(2018) Laurent R. Chiarelli et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Identification of Mycobacterium tuberculosis BioA inhibitors by using structure-based virtual screening

(2018) Swati Singh et al.   Drug Design Development and Therapy

Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges

(2018) Isabella A. Guedes et al.   Frontiers in Pharmacology

Naphthalimides Selectively Inhibit the Activity of Bacterial, Replicative DNA Ligases and Display Bactericidal Effects against Tubercle Bacilli

(2017) Malgorzata Korycka-Machala et al.   MOLECULES

Rational design of drug-like compounds targeting Mycobacterium marinum MelF protein

(2017) Renu Dharra et al.   PLoS One

In silico discovery and in vitro activity of inhibitors against Mycobacterium tuberculosis 7,8-diaminopelargonic acid synthase (Mtb BioA)

(2017) Junie Billones et al.   Drug Design Development and Therapy

Virtual Screening, pharmacophore development and structure based similarity search to identify inhibitors against IdeR, a transcription factor of Mycobacterium tuberculosis

(2017) Akshay Rohilla et al.   Scientific Reports

Discovery of Novel Haloalkane Dehalogenase Inhibitors

(2016) Tomas Buryska et al.   APPLIED AND ENVIRONMENTAL MICROBIOLOGY

Design and development of new class of Mycobacterium tuberculosis l -alanine dehydrogenase inhibitors

(2016) Rudraraju Srilakshmi Reshma et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Discovery of potent anti-tuberculosis agents targeting leucyl-tRNA synthetase

(2016) Olga I. Gudzera et al.   BIOORGANIC & MEDICINAL CHEMISTRY

SAnDReS a Computational Tool for Statistical Analysis of Docking Results and Development of Scoring Functions

(2016) Mariana Morrone Xavier et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Iron Acquisition Pathways as Targets for Antitubercular Drugs

(2016) Fiorella Meneghetti et al.   CURRENT MEDICINAL CHEMISTRY

Engineering another class of anti-tubercular lead: Hit to lead optimization of an intriguing class of gyrase ATPase inhibitors

(2016) Variam Ullas Jeankumar et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Identification ofMycobacterium tuberculosisleucyl-tRNA synthetase (LeuRS) inhibitors among the derivatives of 5-phenylamino-2H-[1,2,4]triazin-3-one

(2016) Olga I. Gudzera et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Virtual Screening and X-ray Crystallography Identify Non-Substrate Analog Inhibitors of Flavin-Dependent Thymidylate Synthase

(2016) Rosaria Luciani et al.   JOURNAL OF MEDICINAL CHEMISTRY

Docking Screens for Novel Ligands Conferring New Biology

(2016) John J. Irwin et al.   JOURNAL OF MEDICINAL CHEMISTRY

Tuberculosis—advances in development of new drugs, treatment regimens, host-directed therapies, and biomarkers

(2016) Robert S Wallis et al.   LANCET INFECTIOUS DISEASES

Computationally Guided Identification of Novel Mycobacterium tuberculosis GlmU Inhibitory Leads, Their Optimization, and in Vitro Validation

(2016) Rukmankesh Mehra et al.   ACS Combinatorial Science

Toward antituberculosis drugs: in silico screening of synthetic compounds against Mycobacterium tuberculosis L,D-transpeptidase 2

(2016) Junie Billones et al.   Drug Design Development and Therapy

Receptor-based virtual screening protocol for drug discovery

(2015) Nuno M.F.S.A. Cerqueira et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

Design and development of novel Mycobacterium tuberculosis l-alanine dehydrogenase inhibitors

(2015) Shalini Saxena et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Structure-based virtual screening as a tool for the identification of novel inhibitors against Mycobacterium tuberculosis 3-dehydroquinate dehydratase

(2015) Guilherme O. Petersen et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Hierarchical virtual screening approaches in small molecule drug discovery

(2015) Ashutosh Kumar et al.   METHODS

Molecular Docking and Structure-Based Drug Design Strategies

(2015) Leonardo Ferreira et al.   MOLECULES

Beware of docking!

(2015) Yu-Chian Chen   TRENDS IN PHARMACOLOGICAL SCIENCES

Structure-Based Virtual Screening for Drug Discovery: Principles, Applications and Recent Advances

(2014) Evanthia Lionta et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations

(2014) Sirish Kaushik Lakkaraju et al.   Journal of Chemical Theory and Computation

Identification of novel inhibitors against Mycobacterium tuberculosis l-alanine dehydrogenase (MTB-AlaDH) through structure-based virtual screening

(2013) Shalini Saxena et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Explaining why Gleevec is a specific and potent inhibitor of Abl kinase

(2013) Y.-L. Lin et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

MycPermCheck: the Mycobacterium tuberculosis permeability prediction tool for small molecules

(2012) Benjamin Merget et al.   BIOINFORMATICS

Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

(2012) Xuan-Yu Meng et al.   Current Computer-Aided Drug Design

NNScore 2.0: A Neural-Network Receptor–Ligand Scoring Function

(2011) Jacob D. Durrant et al.   Journal of Chemical Information and Modeling

Recent Advances in Ligand-Based Drug Design: Relevance and Utility of the Conformationally Sampled Pharmacophore Approach

(2010) Chayan Acharya et al.   Current Computer-Aided Drug Design

Successful Applications of Computer Aided Drug Discovery: Moving Drugs from Concept to the Clinic

(2010) Tanaji Talele et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Molecular Dynamics Simulations Show That Conformational Selection Governs the Binding Preferences of Imatinib for Several Tyrosine Kinases

(2010) Alexey Aleksandrov et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Structure-Based Approaches to Target Fishing and Ligand Profiling

(2010) Didier Rognan   Molecular Informatics

Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions

(2010) Sheng-You Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Automated Docking Screens: A Feasibility Study

(2009) John J. Irwin et al.   JOURNAL OF MEDICINAL CHEMISTRY

DOCK 6: Combining techniques to model RNA-small molecule complexes

(2009) P. T. Lang et al.   RNA

FAF-Drugs2: Free ADME/tox filtering tool to assist drug discovery and chemical biology projects

(2008) David Lagorce et al.   BMC BIOINFORMATICS

Combining Ligand- and Structure-Based Methods in Drug Design Projects

(2008) Olivier Sperandio et al.   Current Computer-Aided Drug Design

Protein Crystallography in Drug Discovery

(2008) Fernanda Canduri et al.   CURRENT DRUG TARGETS

Flexible ligand docking to multiple receptor conformations: a practical alternative

(2008) Maxim Totrov et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY