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Chemography: The Art of Navigating in Chemical Space
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Data structures and computational tools for the extraction of SAR information from large compound sets
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Ligand efficiency indices for an effective mapping of chemico-biological space: the concept of an atlas-like representation
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Evolution of the physicochemical properties of marketed drugs: can history foretell the future?
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Biodiversity of small molecules – a new perspective in screening set selection
inferred← citeshttps://doi.org/10.1016/j.drudis.2019.09.013openalex-snapshot
Reaching for the bright StARs in chemical space
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Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades
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Chemical space visual navigation in the era of deep learning and Big Data
inferred← citeshttps://doi.org/10.1016/j.ejps.2006.05.013openalex-snapshot
Contribution of solid-state properties to the aqueous solubility of drugs
inferred← citeshttps://doi.org/10.1016/j.ejps.2007.06.008openalex-snapshot
Development and validation of in silico models for estimating drug preformulation risk in PEG400/water and Tween80/water systems
inferred← citeshttps://doi.org/10.1016/j.ejps.2011.11.004openalex-snapshot
Identification and characterization of diarylimidazoles as hybrid inhibitors of butyrylcholinesterase and amyloid beta fibril formation
inferred← citeshttps://doi.org/10.1016/j.ejps.2012.05.014openalex-snapshot
The exploration of thienothiazines as selective butyrylcholinesterase inhibitors
inferred← citeshttps://doi.org/10.1016/j.expneurol.2005.08.002openalex-snapshot
Identification of CSF biomarkers for frontotemporal dementia using SELDI-TOF
inferred← citeshttps://doi.org/10.1016/j.jconrel.2016.01.002openalex-snapshot
Ligand-targeted theranostic nanomedicines against cancer
inferred← citeshttps://doi.org/10.1016/j.jmgm.2005.10.004openalex-snapshot
Quantitative structure–pharmacokinetic relationships for drug clearance by using statistical learning methods
inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.04.010openalex-snapshot
Exploring the other side of biologically relevant chemical space: Insights into carboxylic, sulfonic and phosphonic acid bioisosteric relationships
inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.12.002openalex-snapshot
A support vector machines approach for virtual screening of active compounds of single and multiple mechanisms from large libraries at an improved hit-rate and enrichment factor
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.09.002openalex-snapshot
Combinatorial support vector machines approach for virtual screening of selective multi-target serotonin reuptake inhibitors from large compound libraries
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.12.006openalex-snapshot
Nonlinear dimensionality reduction and mapping of compound libraries for drug discovery
inferred← citeshttps://doi.org/10.1016/j.jsbmb.2017.03.021openalex-snapshot
Twenty years of the G protein-coupled estrogen receptor GPER: Historical and personal perspectives
inferred← citeshttps://doi.org/10.1016/j.molstruc.2011.05.011openalex-snapshot
Quantitative structure–activity relationship study of antioxidative peptide by using different sets of amino acids descriptors
inferred← citeshttps://doi.org/10.1016/j.pbiomolbio.2014.09.007openalex-snapshot
Efficient exploration of chemical space by fragment-based screening
inferred← citeshttps://doi.org/10.1016/j.phytol.2008.09.001openalex-snapshot
Reappraising a decade old explanatory model for pharmacognosy
inferred← citeshttps://doi.org/10.1016/j.progpolymsci.2013.03.003openalex-snapshot
Dendrimer space concept for innovative nanomedicine: A futuristic vision for medicinal chemistry
inferred← citeshttps://doi.org/10.1016/j.taap.2010.10.017openalex-snapshot
SAR/QSAR methods in public health practice
inferred← citeshttps://doi.org/10.1016/j.trechm.2020.11.004openalex-snapshot
Defining and Exploring Chemical Spaces
inferred← citeshttps://doi.org/10.1016/s0378-4371(01)00427-7openalex-snapshot
A complexity score derived from principal components analysis of nonlinear order measures
inferred← citeshttps://doi.org/10.1016/s1093-3263(00)00066-8openalex-snapshot
Chemical information management in drug discovery: optimizing the computational and combinatorial chemistry interfaces
inferred← citeshttps://doi.org/10.1016/s1359-6446(05)03688-3openalex-snapshot
Oncology exploration: charting cancer medicinal chemistry space
inferred← citeshttps://doi.org/10.1016/s1367-5931(02)00329-0openalex-snapshot
Chemical space navigation in lead discovery
inferred← citeshttps://doi.org/10.1017/cbo9781139021500.007openalex-snapshot
Diversity-Oriented Synthesis
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00936openalex-snapshot
Chemography: Searching for Hidden Treasures
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00998openalex-snapshot
Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01013openalex-snapshot
Diversity and Chemical Library Networks of Large Data Sets
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00224openalex-snapshot
Exploration of Ultralarge Compound Collections for Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00495openalex-snapshot
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00182openalex-snapshot
Similarity Mapplet: Interactive Visualization of the Directory of Useful Decoys and ChEMBL in High Dimensional Chemical Spaces
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00375openalex-snapshot
Investigating Pharmacological Similarity by Charting Chemical Space
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00347openalex-snapshot
Growth vs Diversity: A Time-Evolution Analysis of the Chemical Space
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01499openalex-snapshot
Selector : A General Python Library for Diverse Subset Selection
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00690openalex-snapshot
WebMolCS: A Web-Based Interface for Visualizing Molecules in Three-Dimensional Chemical Spaces
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00420openalex-snapshot
Nested TMAPs to Visualize Billions of Molecules
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00285openalex-snapshot
PADFrag: A Database Built for the Exploration of Bioactive Fragment Space for Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01014openalex-snapshot
Populating Chemical Space with Peptides Using a Genetic Algorithm
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.6b01052openalex-snapshot
Identification of Privileged Antichlamydial Natural Products by a Ligand-Based Strategy
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b00519openalex-snapshot
Reaction Networks and the Metric Structure of Chemical Space(s)
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.9b00331openalex-snapshot
Comparison of Large Chemical Spaces
inferred← citeshttps://doi.org/10.1021/acsomega.0c04981openalex-snapshot
Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse Ansatz via Machine Learning and Cheminformatics
inferred← citeshttps://doi.org/10.1021/acsomega.2c00173openalex-snapshot
Visualization of Topological Pharmacophore Space with Graph Edit Distance
inferred← citeshttps://doi.org/10.1021/cc010093wopenalex-snapshot
Pharmacokinetically Based Mapping Device for Chemical Space Navigation
inferred← citeshttps://doi.org/10.1021/ci010072popenalex-snapshot
Computing Wiener-Type Indices for Virtual Combinatorial Libraries Generated from Heteroatom-Containing Building Blocks
inferred← citeshttps://doi.org/10.1021/ci020375zopenalex-snapshot
Looking for an Unambiguous Geometrical Definition of Organic Series from 3-D Molecular Similarity Indices
inferred← citeshttps://doi.org/10.1021/ci025634zopenalex-snapshot
Neighborhood Behavior of in Silico Structural Spaces with Respect to in Vitro Activity Spaces−A Novel Understanding of the Molecular Similarity Principle in the Context of Multiple Receptor Binding Profiles
inferred← citeshttps://doi.org/10.1021/ci034215eopenalex-snapshot
New Molecular Descriptors Based on Local Properties at the Molecular Surface and a Boiling-Point Model Derived from Them
inferred← citeshttps://doi.org/10.1021/ci049909hopenalex-snapshot
Global and Local Computational Models for Aqueous Solubility Prediction of Drug-Like Molecules
inferred← citeshttps://doi.org/10.1021/ci050087dopenalex-snapshot
Identifying Biologically Active Compound Classes Using Phenotypic Screening Data and Sampling Statistics
inferred← citeshttps://doi.org/10.1021/ci0504723openalex-snapshot
Multifingerprint Based Similarity Searches for Targeted Class Compound Selection
inferred← citeshttps://doi.org/10.1021/ci060037oopenalex-snapshot
Assessing the Predictive Power of Unsupervised Visualization Techniques to Improve the Identification of GPCR-Focused Compound Libraries
inferred← citeshttps://doi.org/10.1021/ci060164kopenalex-snapshot
Random Forest Models To Predict Aqueous Solubility
inferred← citeshttps://doi.org/10.1021/ci100091eopenalex-snapshot
Rationalizing Three-Dimensional Activity Landscapes and the Influence of Molecular Representations on Landscape Topology and the Formation of Activity Cliffs
inferred← citeshttps://doi.org/10.1021/ci1003834openalex-snapshot
Predicting Myelosuppression of Drugs from in Silico Models
inferred← citeshttps://doi.org/10.1021/ci200051ropenalex-snapshot
Visual Characterization and Diversity Quantification of Chemical Libraries: 1. Creation of Delimited Reference Chemical Subspaces
inferred← citeshttps://doi.org/10.1021/ci200410uopenalex-snapshot
Discovery of α7-Nicotinic Receptor Ligands by Virtual Screening of the Chemical Universe Database GDB-13
inferred← citeshttps://doi.org/10.1021/ci200587hopenalex-snapshot
DrugLogit: Logistic Discrimination between Drugs and Nondrugs Including Disease-Specificity by Assigning Probabilities Based on Molecular Properties
inferred← citeshttps://doi.org/10.1021/ci200627vopenalex-snapshot
Using Novel Descriptor Accounting for Ligand–Receptor Interactions To Define and Visually Explore Biologically Relevant Chemical Space
inferred← citeshttps://doi.org/10.1021/ci300182popenalex-snapshot
Similarity Boosted Quantitative Structure–Activity Relationship—A Systematic Study of Enhancing Structural Descriptors by Molecular Similarity
inferred← citeshttps://doi.org/10.1021/ci300444popenalex-snapshot
Design of a Three-Dimensional Multitarget Activity Landscape
inferred← citeshttps://doi.org/10.1021/ci300513mopenalex-snapshot
MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13
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