Development of Predictive Models for Identifying Potential S100A9 Inhibitors Based on Machine Learning Methods

Intranasally Administered S100A9 Amyloids Induced Cellular Stress, Amyloid Seeding, and Behavioral Impairment in Aged Mice

(2018) Igor A. Iashchishyn et al.   ACS Chemical Neuroscience

Machine learning in chemoinformatics and drug discovery

(2018) Yu-Chen Lo et al.   DRUG DISCOVERY TODAY

Blocking the interaction between S100A9 protein and RAGE V domain using S100A12 protein

(2018) Revansiddha Katte et al.   PLoS One

Discovery of CNS-Like D3R-Selective Antagonists Using 3D Pharmacophore Guided Virtual Screening

(2018) June Lee et al.   MOLECULES

Identification of novel acetylcholinesterase inhibitors designed by pharmacophore-based virtual screening, molecular docking and bioassay

(2018) Cheongyun Jang et al.   Scientific Reports

Deep reinforcement learning for de novo drug design

(2018) Mariya Popova et al.   Science Advances

Computational Discovery and Experimental Validation of Inhibitors of the Human Intestinal Transporter OATP2B1

(2017) Natalia Khuri et al.   Journal of Chemical Information and Modeling

Practical application of the Average Information Content Maximization (AIC-MAX) algorithm: selection of the most important structural features for serotonin receptor ligands

(2017) Dawid Warszycki et al.   MOLECULAR DIVERSITY

Blocking the interaction between S100A9 and RAGE V domain using CHAPS molecule: A novel route to drug development against cell proliferation

(2016) Chin-Chi Chang et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Why and how have drug discovery strategies in pharma changed? What are the new mindsets?

(2016) Serge Mignani et al.   DRUG DISCOVERY TODAY

In search of novel ligands using a structure-based approach: a case study on the adenosine A2A receptor

(2016) Eelke B. Lenselink et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The Structure of the RAGE:S100A6 Complex Reveals a Unique Mode of Homodimerization for S100 Proteins

(2016) Laure Yatime et al.   STRUCTURE

Novel Agonist Bioisosteres and Common Structure-Activity Relationships for The Orphan G Protein-Coupled Receptor GPR139

(2016) Mohamed A. Shehata et al.   Scientific Reports

Average Information Content Maximization—A New Approach for Fingerprint Hybridization and Reduction

(2016) Marek Śmieja et al.   PLoS One

Pro-inflammatory S100A9 Protein as a Robust Biomarker Differentiating Early Stages of Cognitive Impairment in Alzheimer’s Disease

(2015) Istvan Horvath et al.   ACS Chemical Neuroscience

Finding new scaffolds of JAK3 inhibitors in public database: 3D-QSAR models & shape-based screening

(2015) Changdev G. Gadhe et al.   ARCHIVES OF PHARMACAL RESEARCH

Machine-learning approaches in drug discovery: methods and applications

(2015) Antonio Lavecchia   DRUG DISCOVERY TODAY

Ligand-Based Discovery of a New Scaffold for Allosteric Modulation of the μ-Opioid Receptor

(2015) Paola Bisignano et al.   Journal of Chemical Information and Modeling

New drugs cost US$2.6 billion to develop

(2014) Asher Mullard   NATURE REVIEWS DRUG DISCOVERY

Designing of inhibitors against drug tolerant Mycobacterium tuberculosis (H37Rv)

(2013) Deepak Singla et al.   Chemistry Central Journal

Virtual Screening Strategies in Drug Discovery: A Critical Review

(2013) A. Lavecchia et al.   CURRENT MEDICINAL CHEMISTRY

A few useful things to know about machine learning

(2012) Pedro Domingos   COMMUNICATIONS OF THE ACM

Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

(2012) Michael M. Mysinger et al.   JOURNAL OF MEDICINAL CHEMISTRY

Diagnosing the decline in pharmaceutical R&D efficiency

(2012) Jack W. Scannell et al.   NATURE REVIEWS DRUG DISCOVERY

Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation

(2010) Hanna Geppert et al.   Journal of Chemical Information and Modeling

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Mining data with random forests: A survey and results of new tests

(2010) A. Verikas et al.   PATTERN RECOGNITION

Reduction and Recombination of Fingerprints of Different Design Increase Compound Recall and the Structural Diversity of Hits

(2009) Britta Nisius et al.   Chemical Biology & Drug Design

Molecular Fingerprint Recombination: Generating Hybrid Fingerprints for Similarity Searching from Different Fingerprint Types

(2009) Britta Nisius et al.   ChemMedChem

Machine Learning in Virtual Screening

(2009) James Melville et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Identification of S100A8 and S100A9 as Serological Markers for Colorectal Cancer

(2009) Hye-Jung Kim et al.   JOURNAL OF PROTEOME RESEARCH

Identification of Human S100A9 as a Novel Target for Treatment of Autoimmune Disease via Binding to Quinoline-3-Carboxamides

(2009) Per Björk et al.   PLOS BIOLOGY

Computer-aided drug discovery and development (CADDD): In silico-chemico-biological approach

(2006) I.M. Kapetanovic   CHEMICO-BIOLOGICAL INTERACTIONS