Machine Learning-Based Drug Repositioning of Novel Janus Kinase 2 Inhibitors Utilizing Molecular Docking and Molecular Dynamic Simulation

Exploration of Flavonoids as Lead Compounds against Ewing Sarcoma through Molecular Docking, Pharmacogenomics Analysis, and Molecular Dynamics Simulations

(2023) Muhammad Yasir et al.   MOLECULES

Selectivity and Ranking of Tight-Binding JAK-STAT Inhibitors Using Markovian Milestoning with Voronoi Tessellations

(2023) Anupam Anand Ojha et al.   Journal of Chemical Information and Modeling

Optimisation of momelotinib with improved potency and efficacy as pan-JAK inhibitor

(2022) Jigar Desai et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Exploration of Potential Ewing Sarcoma Drugs from FDA-Approved Pharmaceuticals through Computational Drug Repositioning, Pharmacogenomics, Molecular Docking, and MD Simulation Studies

(2022) Mubashir Hassan et al.   ACS Omega

Machine Learning in Drug Discovery: A Review

(2021) Suresh Dara et al.   ARTIFICIAL INTELLIGENCE REVIEW

Janus kinase–signal transducers and activators of transcription cell signaling in Spondyloarthritis: rationale and evidence for JAK inhibition

(2021) Suravi Raychaudhuri et al.   CURRENT OPINION IN RHEUMATOLOGY

Machine Learning: New Ideas and Tools in Environmental Science and Engineering

(2021) Shifa Zhong et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Recent Developments in Free Energy Calculations for Drug Discovery

(2021) Edward King et al.   Frontiers in Molecular Biosciences

JAK3 inhibitors for the treatment of inflammatory and autoimmune diseases: a patent review (2016–present)

(2021) Chengjuan Chen et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS

(2021) Mario S. Valdés-Tresanco et al.   Journal of Chemical Theory and Computation

Insights into the Binding Recognition and Susceptibility of Tofacitinib toward Janus Kinases

(2020) Kamonpan Sanachai et al.   ACS Omega

Drug repositioning: a brief overview

(2020) Jean‐Pierre Jourdan et al.   JOURNAL OF PHARMACY AND PHARMACOLOGY

Structure-Based Virtual Screening: From Classical to Artificial Intelligence

(2020) Eduardo Habib Bechelane Maia et al.   Frontiers in Chemistry

Advancing computer-aided drug discovery (CADD) by big data and data-driven machine learning modeling

(2020) Linlin Zhao et al.   DRUG DISCOVERY TODAY

In silico screening of GABA aminotransferase inhibitors from the constituents of Valeriana officinalis by molecular docking and molecular dynamics simulation study

(2020) Jin-Young Park et al.   JOURNAL OF MOLECULAR MODELING

JAK2-mediated intracellular signaling

(2020) Mentor Sopjani et al.   CURRENT MOLECULAR MEDICINE

Discovery and evaluation of ZT55, a novel highly-selective tyrosine kinase inhibitor of JAK2V617F against myeloproliferative neoplasms

(2019) Min Hu et al.   JOURNAL OF EXPERIMENTAL & CLINICAL CANCER RESEARCH

Drug repurposing: a promising tool to accelerate the drug discovery process

(2019) Vineela Parvathaneni et al.   DRUG DISCOVERY TODAY

Artificial intelligence: Implications for the future of work

(2019) John Howard   AMERICAN JOURNAL OF INDUSTRIAL MEDICINE

Roles of JAK2 in Aging, Inflammation, Hematopoiesis and Malignant Transformation

(2019) Perner et al.   Cells

Survey of Machine Learning Techniques in Drug Discovery

(2018) Natalie Stephenson et al.   CURRENT DRUG METABOLISM

Exploration of synthetic multifunctional amides as new therapeutic agents for Alzheimer's disease through enzyme inhibition, chemoinformatic properties, molecular docking and dynamic simulation insights

(2018) Mubashir Hassan et al.   JOURNAL OF THEORETICAL BIOLOGY

Deep reinforcement learning for de novo drug design

(2018) Mariya Popova et al.   Science Advances

JAK2V617F but not CALR mutations confer increased molecular responses to interferon-α via JAK1/STAT1 activation

(2018) Julia Czech et al.   LEUKEMIA

A Novel Selective JAK2 Inhibitor Identified Using Pharmacological Interactions

(2018) Tony Eight Lin et al.   Frontiers in Pharmacology

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

Distinct Acute Lymphoblastic Leukemia (ALL)-associated Janus Kinase 3 (JAK3) Mutants Exhibit Different Cytokine-Receptor Requirements and JAK Inhibitor Specificities

(2015) Elisabeth Losdyck et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Machine learning: Trends, perspectives, and prospects

(2015) M. I. Jordan et al.   SCIENCE

Narrative Review: Thrombocytosis, Polycythemia Vera, and JAK2 Mutations: The Phenotypic Mimicry of Chronic Myeloproliferation

(2013) Jerry L. Spivak   ANNALS OF INTERNAL MEDICINE

The Arrival of JAK Inhibitors: Advancing the Treatment of Immune and Hematologic Disorders

(2013) Yasuko Furumoto et al.   BIODRUGS

CHARMM-GUI: A web-based graphical user interface for CHARMM

(2008) Sunhwan Jo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY