Related references
Note: Only part of the references are listed.Predicted Biological Activity of Purchasable Chemical Space
John J. Irwin et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
Protocols for the Design of Kinase-focused Compound Libraries
Edgar Jacoby et al.
MOLECULAR INFORMATICS (2018)
GPCRdb in 2018: adding GPCR structure models and ligands
Gaspar Pandy-Szekeres et al.
NUCLEIC ACIDS RESEARCH (2018)
KNIME for reproducible cross-domain analysis of life science data
Alexander Fillbrunn et al.
JOURNAL OF BIOTECHNOLOGY (2017)
Kinase Crystal Miner: A Powerful Approach to Repurposing 3D Hinge Binding Fragments and Its Application to Finding Novel Bruton Tyrosine Kinase Inhibitors
Prasenjit Mukherjee et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Profile-QSAR 2.0: Kinase Virtual Screening Accuracy Comparable to Four-Concentration IC50s for Realistically Novel Compounds
Eric J. Martin et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine
Ross McGuire et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
VSPrep: A General KNIME Workflow for the Preparation of Molecules for Virtual Screening
Jose-Manuel Gally et al.
MOLECULAR INFORMATICS (2017)
Crystal structure of the adenosine A2A receptor bound to an antagonist reveals a potential allosteric pocket
Bingfa Sun et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)
The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching
Egon L. Willighagen et al.
JOURNAL OF CHEMINFORMATICS (2017)
Open chemoinformatic resources to explore the structure, properties and chemical space of molecules
Mariana Gonzalez-Medina et al.
RSC ADVANCES (2017)
KinMap: a web-based tool for interactive navigation through human kinome data
Sameh Eid et al.
BMC BIOINFORMATICS (2017)
KLIFS: a structural kinase-ligand interaction database
Albert J. Kooistra et al.
NUCLEIC ACIDS RESEARCH (2016)
GPCRdb: an information system for G protein-coupled receptors
Vignir Isberg et al.
NUCLEIC ACIDS RESEARCH (2016)
Molecular interaction fingerprint approaches for GPCR drug discovery
Marton Vass et al.
CURRENT OPINION IN PHARMACOLOGY (2016)
Drug discovery and development in the era of Big Data
Juergen Bajorath et al.
FUTURE MEDICINAL CHEMISTRY (2016)
OCEAN: Optimized Cross rEActivity estimatioN
Paul Czodrowski et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)
A Novel Multi-step Virtual Screening for the Identification of Human and Mouse mPGES-1 Inhibitors
G. Corso et al.
MOLECULAR INFORMATICS (2016)
Structural basis of reversine selectivity in inhibiting Mps1 more potently than aurora B kinase
Yoshitaka Hiruma et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2016)
Open PHACTS computational protocols for in silico target validation of cellular phenotypic screens: knowing the knowns
D. Digles et al.
MEDCHEMCOMM (2016)
Function-specific virtual screening for GPCR ligands using a combined scoring method
Albert J. Kooistra et al.
SCIENTIFIC REPORTS (2016)
Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core
Prasanna Sivaprakasam et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2015)
Combinatorial Consensus Scoring for Ligand-Based Virtual Fragment Screening: A Comparative Case Study for Serotonin 5-HT3A, Histamine H1, and Histamine H4 Receptors
Sabine Schultes et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Screening Chemicals for Receptor-Mediated Toxicological and Pharmacological Endpoints: Using Public Data to Build Screening Tools within a KNIME Workflow
F. P. Steinmetz et al.
MOLECULAR INFORMATICS (2015)
NGL Viewer: a web application for molecular visualization
Alexander S. Rose et al.
NUCLEIC ACIDS RESEARCH (2015)
Connecting proteins with drug-like compounds: Open source drug discovery workflows with BindingDB and KNIME
George Nicola et al.
DATABASE-THE JOURNAL OF BIOLOGICAL DATABASES AND CURATION (2015)
sc-PDB: a 3D-database of ligandable binding sites-10 years on
Jeremy Desaphy et al.
NUCLEIC ACIDS RESEARCH (2015)
GPCR structures in drug design, emerging opportunities with new structures
Christofer S. Tautermann
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2014)
Learning from 'big data': compounds and targets
Juergen Bajorath
DRUG DISCOVERY TODAY (2014)
Data-driven medicinal chemistry in the era of big data
Scott J. Lusher et al.
DRUG DISCOVERY TODAY (2014)
Antiproliferative novel isoxazoles: Modeling, virtual screening, synthesis, and bioactivity evaluation
Evangelia Tzanetou et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2014)
Exploiting open data: a new era in pharmacoinformatics
Daria Goldmann et al.
FUTURE MEDICINAL CHEMISTRY (2014)
Computational chemogenomics: Is it more than inductive transfer?
J. B. Brown et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2014)
KLIFS: A Knowledge-Based Structural Database To Navigate Kinase-Ligand Interaction Space
Oscar P. J. van Linden et al.
JOURNAL OF MEDICINAL CHEMISTRY (2014)
The ChEMBL bioactivity database: an update
A. Patricia Bento et al.
NUCLEIC ACIDS RESEARCH (2014)
KRIPO – a structure-based pharmacophores approach explains polypharmacological effects
Tina Ritschel et al.
Journal of Cheminformatics (2014)
KNIME-CDK: Workflow-driven cheminformatics
Stephan Beisken et al.
BMC BIOINFORMATICS (2013)
A structural chemogenomics analysis of aminergic GPCRs: lessons for histamine receptor ligand design
A. J. Kooistra et al.
BRITISH JOURNAL OF PHARMACOLOGY (2013)
Drug Discovery Applications for KNIME: An Open Source Data Mining Platform
Michael P. Mazanetz et al.
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2013)
Automated Ligand- and Structure-Based Protocol for in Silico Prediction of Human Serum Albumin Binding
Michelle Lynn Hall et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Computational Profiling of Bioactive Compounds Using a Target-Dependent Composite Workflow
Jamel Meslamani et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Towards the Next Generation of Computational Chemogenomics Tools
D. Rognan
MOLECULAR INFORMATICS (2013)
A Perspective on Computational Chemogenomics
Juergen Bajorath
MOLECULAR INFORMATICS (2013)
Structural Features for Functional Selectivity at Serotonin Receptors
Daniel Wacker et al.
SCIENCE (2013)
Open-source platform to benchmark fingerprints for ligand-based virtual screening
Sereina Riniker et al.
JOURNAL OF CHEMINFORMATICS (2013)
Design, synthesis and biological evaluation of novel imidazopyridines as potential antidiabetic GSK3β inhibitors
Seung-Chul Lee et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2012)
Virtual Screening Data Fusion Using Both Structure- and Ligand-Based Methods
Fredrik Svensson et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Pharmacophore Fingerprint-Based Approach to Binding Site Subpocket Similarity and Its Application to Bioisostere Replacement
David J. Wood et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Scientific workflow systems: Pipeline Pilot and KNIME
Wendy A. Warr
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)
The Experimental Uncertainty of Heterogeneous Public Ki Data
Christian Kramer et al.
JOURNAL OF MEDICINAL CHEMISTRY (2012)
Life Beyond Kinases: Structure-Based Discovery of Sorafenib as Nanomolar Antagonist of 5-HT Receptors
Xingyu Lin et al.
JOURNAL OF MEDICINAL CHEMISTRY (2012)
Quantifying the chemical beauty of drugs
G. Richard Bickerton et al.
NATURE CHEMISTRY (2012)
ss-TEA: Entropy based identification of receptor specific ligand binding residues from a multiple sequence alignment of class A GPCRs
Marijn P. A. Sanders et al.
BMC BIOINFORMATICS (2011)
Target repurposing for neglected diseases
Michael P. Pollastri et al.
FUTURE MEDICINAL CHEMISTRY (2011)
Probing the links between in vitro potency, ADMET and physicochemical parameters
M. Paul Gleeson et al.
NATURE REVIEWS DRUG DISCOVERY (2011)
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on
Noel M. O'Boyle et al.
JOURNAL OF CHEMINFORMATICS (2011)
Open Babel: An open chemical toolbox
Noel M. O'Boyle et al.
JOURNAL OF CHEMINFORMATICS (2011)
Analysis of Imatinib and Sorafenib Binding to p38α Compared with c-Abl and b-Raf Provides Structural Insights for Understanding the Selectivity of Inhibitors Targeting the DFG-Out Form of Protein Kinases
Haridasan V. Namboodiri et al.
BIOCHEMISTRY (2010)
How similar are those molecules after all? Use two descriptors and you will have three different answers
Andreas Bender
EXPERT OPINION ON DRUG DISCOVERY (2010)
Extended-Connectivity Fingerprints
David Rogers et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Structure-Based Approaches to Target Fishing and Ligand Profiling
Didier Rognan
MOLECULAR INFORMATICS (2010)
Binding of Protein Kinase Inhibitors to Synapsin I Inferred from Pair-Wise Binding Site Similarity Measurements
Enrico De Franchi et al.
PLOS ONE (2010)
E-Novo: An Automated Workflow for Efficient Structure-Based Lead Optimization
Bradley C. Pearce et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
Empirical Scoring Functions for Advanced Protein-Ligand Docking with PLANTS
Oliver Korb et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
Predicting new molecular targets for known drugs
Michael J. Keiser et al.
NATURE (2009)
Scaffold topologies. 1. Exhaustive enumeration up to eight rings
Sara N. Pollock et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)
Pharao: Pharmacophore alignment and optimization
Jonatan Taminau et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2008)
Parallel screening and activity profiling with HIV protease inhibitor pharmacophore models
Theodora M. Steindl et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
Relating protein pharmacology by ligand chemistry
Michael J. Keiser et al.
NATURE BIOTECHNOLOGY (2007)
Quaternions in molecular modeling
Charles F. F. Karney
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2007)
The scaffold tree - Visualization of the scaffold universe by hierarchical scaffold classification
Ansgar Schuffenhauer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
Optimizing fragment and scaffold docking by use of molecular interaction fingerprints
Gilles Marcou et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
Scaffold hopping through virtual screening using 2D and 3D similarity descriptors: Ranking, voting, and consensus scoring
Q Zhang et al.
JOURNAL OF MEDICINAL CHEMISTRY (2006)
Reversine and its 2-substituted adenine derivatives as potent and selective A3 adenosine receptor antagonists
M Perreira et al.
JOURNAL OF MEDICINAL CHEMISTRY (2005)
Cytoscape: A software environment for integrated models of biomolecular interaction networks
P Shannon et al.
GENOME RESEARCH (2003)
Prediction of drug absorption using multivariate statistics
WJ Egan et al.
JOURNAL OF MEDICINAL CHEMISTRY (2000)
Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties
P Ertl et al.
JOURNAL OF MEDICINAL CHEMISTRY (2000)
The Protein Data Bank
HM Berman et al.
NUCLEIC ACIDS RESEARCH (2000)
Share Paper
