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FOCUS — Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1097-0134(1997)1+<215::aid-prot29>3.0.co;2-qopenalex-snapshot
Flexible protein–ligand docking by global energy optimization in internal coordinates
inferredcites →https://doi.org/10.1002/(sici)1099-1352(199905/06)12:3<177::aid-jmr451>3.0.co;2-zopenalex-snapshot
Prediction of the binding energy for small molecules, peptides and proteins
inferredcites →https://doi.org/10.1002/1097-0282(2001)60:2<124::aid-bip1008>3.0.co;2-sopenalex-snapshot
Rapid boundary element solvation electrostatics calculations in folding simulations: Successful folding of a 23-residue peptide
inferredcites →https://doi.org/10.1002/jcc.540150503openalex-snapshot
ICM—A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation
inferredcites →https://doi.org/10.1006/jmbi.1994.1052openalex-snapshot
Biased Probability Monte Carlo Conformational Searches and Electrostatic Calculations for Peptides and Proteins
inferredcites →https://doi.org/10.1007/978-1-62703-691-7_24openalex-snapshot
High-Quality Macromolecular Graphics on Mobile Devices: A Quick Starter’s Guide
inferredcites →https://doi.org/10.1016/0022-2836(71)90324-xopenalex-snapshot
The interpretation of protein structures: Estimation of static accessibility
inferredcites →https://doi.org/10.1016/j.drudis.2010.11.002openalex-snapshot
The graphical representation of ADME-related molecule properties for medicinal chemists
inferredcites →https://doi.org/10.1016/j.tibs.2005.12.006openalex-snapshot
Disseminating structural genomics data to the public: from a data dump to an animated story
inferredcites →https://doi.org/10.1021/ci700267wopenalex-snapshot
Advanced Biological and Chemical Discovery (ABCD): Centralizing Discovery Knowledge in an Inherently Decentralized World
inferredcites →https://doi.org/10.1021/ci800305fopenalex-snapshot
OSIRIS, an Entirely in-House Developed Drug Discovery Informatics System
inferredcites →https://doi.org/10.1021/jm000942eopenalex-snapshot
Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties
inferredcites →https://doi.org/10.1021/jm8009958openalex-snapshot
Four-Dimensional Docking: A Fast and Accurate Account of Discrete Receptor Flexibility in Ligand Docking
inferredcites →https://doi.org/10.1110/ps.19202openalex-snapshot
Soft protein–protein docking in internal coordinates
inferredcites →https://doi.org/10.1371/journal.pone.0007394openalex-snapshot
A New Method for Publishing Three-Dimensional Content
inferredcites →https://doi.org/10.2174/1389557043403044openalex-snapshot
Integration of Virtual Screening into the Drug Discovery Process
inferredcites →https://doi.org/10.2210/pdb3lfb/pdbopenalex-snapshot
Human p38 MAP Kinase in Complex with RL98
inferredcites →https://doi.org/10.4155/fmc.12.160openalex-snapshot
Is That A Scientific Publication Or An Advertisement? Reproducibility, Source Code And Data In The Computational Chemistry Literature
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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A 24‐Day MicroCycle Journey to Interleukin‐17 Inhibitors: From Library Design to Central Core Prioritization and Capping Group Identification
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Integrated design environment: A multi‐use platform for design idea capture, evaluation, and tracking in medicinal chemistry
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Guided Iterative Substructure Search (GI-SSS) - A New Trick for an Old Dog
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Therapeutic Potential of Clove and Cinnamon Essential Oils in Diabetic Foot Ulcer: A Network Pharmacology and Molecular Dynamics Study
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Experimental Assays: Chemical Properties, Biochemical and Cellular Assays,and In Vivo Evaluations
inferred← citeshttps://doi.org/10.1016/j.drudis.2026.104827openalex-snapshot
ADMET all-inclusive: Accountability for the full end-to-end model life cycle is key to success
inferred← citeshttps://doi.org/10.1016/j.ejps.2016.06.024openalex-snapshot
Optimised method to estimate octanol water distribution coefficient (logD) in a high throughput format
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00156openalex-snapshot
Indexing Ultrafast Shape-Based Descriptors in MongoDB to Identify TLR4 Pathway Agonists
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c00267openalex-snapshot
Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b00900openalex-snapshot
Discovery of a Novel Piperidine-Based Inhibitor of Cholesteryl Ester Transfer Protein (CETP) That Retains Activity in Hypertriglyceridemic Plasma
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b00922openalex-snapshot
Synthesis, Binding Mode, and Antihyperglycemic Activity of Potent and Selective (5-Imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine Inhibitors of Glycogen Synthase Kinase 3
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b00271openalex-snapshot
Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway
inferred← citeshttps://doi.org/10.1021/acscatal.6b02707openalex-snapshot
Understanding Flavin-Dependent Halogenase Reactivity via Substrate Activity Profiling
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.1c00662openalex-snapshot
Contemporary Computational Applications and Tools in Drug Discovery
inferred← citeshttps://doi.org/10.1038/cr.2016.36openalex-snapshot
Towards a structural understanding of allosteric drugs at the human calcium-sensing receptor
inferred← citeshttps://doi.org/10.1038/s41386-020-00876-5openalex-snapshot
A novel allosteric modulator of the cannabinoid CB1 receptor ameliorates hyperdopaminergia endophenotypes in rodent models
inferred← citeshttps://doi.org/10.1038/s41586-023-05905-zopenalex-snapshot
Computational approaches streamlining drug discovery
inferred← citeshttps://doi.org/10.1124/dmd.118.081919openalex-snapshot
Metabolism of c-Met Kinase Inhibitors Containing Quinoline by Aldehyde Oxidase, Electron Donating, and Steric Hindrance Effect
inferred← citeshttps://doi.org/10.1177/1087057115610488openalex-snapshot
Advantages and Challenges of Phenotypic Screens: The Identification of Two Novel Antifungal Geranylgeranyltransferase I Inhibitors
inferred← citeshttps://doi.org/10.12688/f1000research.9515.1openalex-snapshot
Current status and future prospects for enabling chemistry technology in the drug discovery process
inferred← citeshttps://doi.org/10.4155/fmc-2016-0070openalex-snapshot
Automatically Updating Predictive Modeling Workflows Support Decision-Making in Drug Design
inferred← citeshttps://doi.org/10.4155/fmc-2016-0081openalex-snapshot
3D-Lab: A Collaborative Web-Based Platform for Molecular Modeling
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