Prospects of multitarget drug designing strategies by linking molecular docking and molecular dynamics to explore the protein–ligand recognition process

Novel Promising 4-Anilinoquinazoline-Based Derivatives as Multi-target RTKs Inhibitors: Design, Molecular Docking, Synthesis, and Antitumor Activities in Vitro and Vivo

(2019) Peng Xu et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Ginkgolic Acid is a Multi-Target Inhibitor of Key Enzymes in Pro-Inflammatory Lipid Mediator Biosynthesis

(2019) Jana Gerstmeier et al.   Frontiers in Pharmacology

Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview

(2018) Veronica Salmaso et al.   Frontiers in Pharmacology

Computational Multitarget Drug Design

(2017) Weilin Zhang et al.   Journal of Chemical Information and Modeling

Monte Carlo replica-exchange based ensemble docking of protein conformations

(2017) Zhe Zhang et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Multitarget Drug Discovery and Polypharmacology

(2016) Maria Laura Bolognesi et al.   ChemMedChem

In silico methods to address polypharmacology: current status, applications and future perspectives

(2016) Antonio Lavecchia et al.   DRUG DISCOVERY TODAY

Deciphering the Complexity of Ligand–Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations

(2016) Alberto Cuzzolin et al.   Journal of Chemical Information and Modeling

Can you teach old drugs new tricks?

(2016) Nicola Nosengo   NATURE

A comprehensive map of molecular drug targets

(2016) Rita Santos et al.   NATURE REVIEWS DRUG DISCOVERY

Altered brain energetics induces mitochondrial fission arrest in Alzheimer’s Disease

(2016) Liang Zhang et al.   Scientific Reports

Multiple target drug cocktail design for attacking the core network markers of four cancers using ligand-based and structure-based virtual screening methods

(2015) Yung-Hao Wong et al.   BMC Medical Genomics

A New Method for Navigating Optimal Direction for Pulling Ligand from Binding Pocket: Application to Ranking Binding Affinity by Steered Molecular Dynamics

(2015) Quan Van Vuong et al.   Journal of Chemical Information and Modeling

PSOVina: The hybrid particle swarm optimization algorithm for protein–ligand docking

(2015) Marcus C. K. Ng et al.   Journal of Bioinformatics and Computational Biology

N-Methyl-N-((1-methyl-5-(3-(1-(2-methylbenzyl)piperidin-4-yl)propoxy)-1H-indol-2-yl)methyl)prop-2-yn-1-amine, a New Cholinesterase and Monoamine Oxidase Dual Inhibitor

(2014) Oscar M. Bautista-Aguilera et al.   JOURNAL OF MEDICINAL CHEMISTRY

Polypharmacology: Challenges and Opportunities in Drug Discovery

(2014) Andrew Anighoro et al.   JOURNAL OF MEDICINAL CHEMISTRY

Systems Biology Brings New Dimensions for Structure-Based Drug Design

(2014) Jianfeng Pei et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Antitumor activities of the targeted multi-tyrosine kinase inhibitor lenvatinib (E7080) against RET gene fusion-driven tumor models

(2013) Kiyoshi Okamoto et al.   CANCER LETTERS

Protein-Ligand Docking in the New Millennium – A Retrospective of 10 Years in the Field

(2013) S.F. Sousa et al.   CURRENT MEDICINAL CHEMISTRY

Polypharmacology in a Single Drug: Multitarget Drugs

(2013) M. L. Bolognesi   CURRENT MEDICINAL CHEMISTRY

Shifting from the single to the multitarget paradigm in drug discovery

(2013) José L. Medina-Franco et al.   DRUG DISCOVERY TODAY

Water Network Perturbation in Ligand Binding: Adenosine A2A Antagonists as a Case Study

(2013) Andrea Bortolato et al.   Journal of Chemical Information and Modeling

Polypharmacology – Foe or Friend?

(2013) Jens-Uwe Peters   JOURNAL OF MEDICINAL CHEMISTRY

Challenges and opportunities of drug repositioning

(2013) Natalia Novac   TRENDS IN PHARMACOLOGICAL SCIENCES

Established and Emerging Trends in Computational Drug Discovery in the Structural Genomics Era

(2012) Olivier Taboureau et al.   CHEMISTRY & BIOLOGY

Multi-Target Drugs: The Trend of Drug Research and Development

(2012) Jin-Jian Lu et al.   PLoS One

Polypharmacology: drug discovery for the future

(2012) A Srinivas Reddy et al.   Expert Review of Clinical Pharmacology

Molecular dynamics simulations and drug discovery

(2011) Jacob D Durrant et al.   BMC BIOLOGY

The role of fragment-based and computational methods in polypharmacology

(2011) Giovanni Bottegoni et al.   DRUG DISCOVERY TODAY

Integrating structure-based and ligand-based approaches for computational drug design

(2011) Gregory L Wilson et al.   Future Medicinal Chemistry

The inevitable QSAR renaissance

(2011) Richard D. Cramer   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Synthesis, Biological Evaluation, and Molecular Modeling of Donepezil andN-[(5-(Benzyloxy)-1-methyl-1H-indol-2-yl)methyl]-N-methylprop-2-yn-1-amine Hybrids as New Multipotent Cholinesterase/Monoamine Oxidase Inhibitors for the Treatment of Alzheimer’s Disease

(2011) Irene Bolea et al.   JOURNAL OF MEDICINAL CHEMISTRY

From in silico target prediction to multi-target drug design: Current databases, methods and applications

(2011) Alexios Koutsoukas et al.   Journal of Proteomics

A combination of cisplatin-eluting gelatin microspheres and flavopiridol enhances anti-tumour effects in a rabbit VX2 liver tumour model

(2010) N Nitta et al.   BRITISH JOURNAL OF RADIOLOGY

Advances and Challenges in Protein-Ligand Docking

(2010) Sheng-You Huang et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Computer-Aided Identification ofTrypanosoma bruceiUridine Diphosphate Galactose 4′-Epimerase Inhibitors: Toward the Development of Novel Therapies for African Sleeping Sickness

(2010) Jacob D. Durrant et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chemical genetics strategy identifies an HCV NS5A inhibitor with a potent clinical effect

(2010) Min Gao et al.   NATURE

In-Silico Approaches to Multi-target Drug Discovery

(2010) Xiao Hua Ma et al.   PHARMACEUTICAL RESEARCH

Current combination chemotherapy regimens for metastatic breast cancer

(2009) J. Schwartz   AMERICAN JOURNAL OF HEALTH-SYSTEM PHARMACY

Activity of the multikinase inhibitor dasatinib against ovarian cancer cells

(2009) G E Konecny et al.   BRITISH JOURNAL OF CANCER

Binding Estimation after Refinement, a New Automated Procedure for the Refinement and Rescoring of Docked Ligands in Virtual Screening

(2009) Giulio Rastelli et al.   Chemical Biology & Drug Design

Ginkgolic Acid Inhibits Protein SUMOylation by Blocking Formation of the E1-SUMO Intermediate

(2009) Isao Fukuda et al.   CHEMISTRY & BIOLOGY

Phase II Study of Dasatinib in Patients with Metastatic Castration-Resistant Prostate Cancer

(2009) E. Y. Yu et al.   CLINICAL CANCER RESEARCH

Prospect of a Dopamine Contribution in the Next Generation of Antidepressant Drugs: The Triple Reuptake Inhibitors

(2009) Bruno Guiard et al.   CURRENT DRUG TARGETS

Designing Multiple Ligands – Medicinal Chemistry Strategies and Challenges

(2009) Richard Morphy et al.   CURRENT PHARMACEUTICAL DESIGN

New Pharmacological Developments in the Treatment of Hepatocellular Cancer

(2009) Niraj J. Gusani et al.   DRUGS

Targeting multiple kinases in glioblastoma multiforme

(2009) Sith Sathornsumetee et al.   EXPERT OPINION ON INVESTIGATIONAL DRUGS

Imatinib treatment for gastrointestinal stromal tumour (GIST)

(2009) Lisandro F. Lopes et al.   JOURNAL OF CELLULAR AND MOLECULAR MEDICINE

Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS

(2009) Oliver Korb et al.   Journal of Chemical Information and Modeling

Phase I and Biomarker Study of ABT-869, a Multiple Receptor Tyrosine Kinase Inhibitor, in Patients With Refractory Solid Malignancies

(2009) Chiung-Ing Wong et al.   JOURNAL OF CLINICAL ONCOLOGY

Results of Dasatinib Therapy in Patients With Early Chronic-Phase Chronic Myeloid Leukemia

(2009) Jorge E. Cortes et al.   JOURNAL OF CLINICAL ONCOLOGY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Scoring ligand similarity in structure-based virtual screening

(2009) Maria I. Zavodszky et al.   JOURNAL OF MOLECULAR RECOGNITION

A Phase II Study of Flavopiridol (Alvocidib) in Combination with Docetaxel in Refractory, Metastatic Pancreatic Cancer

(2009) Richard D. Carvajal et al.   PANCREATOLOGY

Ligand binding to proteins: The binding landscape model

(2009) David W. Miller et al.   PROTEIN SCIENCE

Antileukemic effects of the novel, mutant FLT3 inhibitor NVP-AST487: effects on PKC412-sensitive and -resistant FLT3-expressing cells

(2008) E. Weisberg et al.   BLOOD

How many modes of action should an antibiotic have?

(2008) H BROTZOESTERHELT et al.   CURRENT OPINION IN PHARMACOLOGY

Early Clinical Studies of Novel Therapies for Thyroid Cancers

(2008) Steven I. Sherman   ENDOCRINOLOGY AND METABOLISM CLINICS OF NORTH AMERICA

Pazopanib, a potent orally administered small-molecule multitargeted tyrosine kinase inhibitor for renal cell carcinoma

(2008) Guru Sonpavde et al.   EXPERT OPINION ON INVESTIGATIONAL DRUGS

Multi-target-Directed Ligands To Combat Neurodegenerative Diseases

(2008) Andrea Cavalli et al.   JOURNAL OF MEDICINAL CHEMISTRY

Novel paradigms for drug discovery: computational multitarget screening

(2008) E JENWITHEESUK et al.   TRENDS IN PHARMACOLOGICAL SCIENCES