Accelerating Drug Discovery by Early Protein Drug Target Prediction Based on a Multi-Fingerprint Similarity Search †

Discovery of Potent Irreversible Pan-Fibroblast Growth Factor Receptor (FGFR) Inhibitors

(2018) Yuming Wang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-Based Design of 1-Heteroaryl-1,3-Propanediamine Derivatives as a Novel Series of CC-chemokine Receptor 5 (CCR5) Antagonists

(2018) Panfeng Peng et al.   JOURNAL OF MEDICINAL CHEMISTRY

Targeting Cytochrome P450 (CYP) 1B1 Enzyme with Four Series of A-ring Substituted Estrane Derivatives: Design, Synthesis, Inhibitory Activity and Selectivity

(2018) Raphaël Dutour et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-Based Drug Design and Identification of H2O-Soluble and Low Toxic Hexacyclic Camptothecin Derivatives with Improved Efficacy in Cancer and Lethal Inflammation Models in Vivo

(2018) Peichen Pan et al.   JOURNAL OF MEDICINAL CHEMISTRY

Design of a true bivalent ligand with picomolar binding affinity for a G protein-coupled receptor homodimer

(2018) Daniel Pulido et al.   JOURNAL OF MEDICINAL CHEMISTRY

Design and Synthesis of Novel Amino-triazine Analogues as Selective Bruton’s Tyrosine Kinase Inhibitors for Treatment of Rheumatoid Arthritis

(2018) Wataru Kawahata et al.   JOURNAL OF MEDICINAL CHEMISTRY

A New Approach for Drug Target and Bioactivity Prediction: The Multifingerprint Similarity Search Algorithm (MuSSeL)

(2018) Domenico Alberga et al.   Journal of Chemical Information and Modeling

Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning

(2018) Mahendra Awale et al.   Journal of Chemical Information and Modeling

Structure-Based Optimization of N-Substituted Oseltamivir Derivatives as Potent Anti-Influenza A Virus Agents with Significantly Improved Potency against Oseltamivir-Resistant N1-H274Y Variant

(2018) Jian Zhang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Synthesis and Biological Evaluation of Fused Tricyclic Heterocycle Piperazine (Piperidine) Derivatives As Potential Multireceptor Atypical Antipsychotics

(2018) Xudong Cao et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery and Lead Optimization of Atropisomer D1 Agonists with Reduced Desensitization

(2018) Jennifer E. Davoren et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery and Preclinical Characterization of 5-[4,6-Bis({3-oxa-8-azabicyclo[3.2.1]octan-8-yl})-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine (PQR620), a Highly Potent and Selective mTORC1/2 Inhibitor for Cancer and Neurological Disorders

(2018) Denise Rageot et al.   JOURNAL OF MEDICINAL CHEMISTRY

Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design

(2018) Adrian D. Hobson et al.   JOURNAL OF MEDICINAL CHEMISTRY

Design and Evaluation of Potent EGFR Inhibitors through the Incorporation of Macrocyclic Polyamine Moieties into the 4-Anilinoquinazoline Scaffold

(2018) Yilan Ju et al.   JOURNAL OF MEDICINAL CHEMISTRY

Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure–Activity Studies and Biological and X-ray Structural Studies

(2018) Arun K. Ghosh et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of a Potent Grp94 Selective Inhibitor with Anti-Inflammatory Efficacy in a Mouse Model of Ulcerative Colitis

(2018) Fen Jiang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Synthesis, Receptor Affinity, and Antiallodynic Activity of Spirocyclic σ Receptor Ligands with Exocyclic Amino Moiety

(2018) Melanie Bergkemper et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Pyrrolidine Sulfonamides as Selective and Orally Bioavailable Antagonists of Transient Receptor Potential Vanilloid-4 (TRPV4)

(2018) Edward J. Brnardic et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of MD-224 as a First-in-Class, Highly Potent, and Efficacious Proteolysis Targeting Chimera Murine Double Minute 2 Degrader Capable of Achieving Complete and Durable Tumor Regression

(2018) Yangbing Li et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Selective Matriptase and Hepsin Serine Protease Inhibitors: Useful Chemical Tools for Cancer Cell Biology

(2018) Vishnu C. Damalanka et al.   JOURNAL OF MEDICINAL CHEMISTRY

Prediction of Acute Oral Systemic Toxicity Using a Multifingerprint Similarity Approach

(2018) Domenico Alberga et al.   TOXICOLOGICAL SCIENCES

Open chemoinformatic resources to explore the structure, properties and chemical space of molecules

(2017) Mariana González-Medina et al.   RSC Advances

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

Building a virtual ligand screening pipeline using free software: a survey

(2015) Enrico Glaab   BRIEFINGS IN BIOINFORMATICS

Benchmarking methods and data sets for ligand enrichment assessment in virtual screening

(2015) Jie Xia et al.   METHODS

SwissTargetPrediction: a web server for target prediction of bioactive small molecules

(2014) David Gfeller et al.   NUCLEIC ACIDS RESEARCH

A generalizable definition of chemical similarity for read-across

(2014) Matteo Floris et al.   Journal of Cheminformatics

Target Identification for Small Bioactive Molecules: Finding the Needle in the Haystack

(2013) Slava Ziegler et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecular Similarity in Medicinal Chemistry

(2013) Gerald Maggiora et al.   JOURNAL OF MEDICINAL CHEMISTRY

The ChEMBL bioactivity database: an update

(2013) A. Patrícia Bento et al.   NUCLEIC ACIDS RESEARCH

Open-source platform to benchmark fingerprints for ligand-based virtual screening

(2013) Sereina Riniker et al.   Journal of Cheminformatics

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Extended-Connectivity Fingerprints

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

Chemical substructures that enrich for biological activity

(2008) Justin Klekota et al.   BIOINFORMATICS

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

(2008) Noel M O'Boyle et al.   Chemistry Central Journal