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Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Information Content in Organic Molecules: Aggregation States and Solvent Effects
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Lead Validation and SAR Development via Chemical Similarity Searching; Application to Compounds Targeting the pY+3 Site of the SH2 Domain of p56lck
inferred← citeshttps://doi.org/10.1021/ci050276wopenalex-snapshot
Anatomy of Fingerprint Search Calculations on Structurally Diverse Sets of Active Compounds
inferred← citeshttps://doi.org/10.1021/ci060083oopenalex-snapshot
Mapping Algorithms for Molecular Similarity Analysis and Ligand-Based Virtual Screening: Design of DynaMAD and Comparison with MAD and DMC
inferred← citeshttps://doi.org/10.1021/ci0601261openalex-snapshot
Assessment of Molecular Similarity from the Analysis of Randomly Generated Structural Fragment Populations
inferred← citeshttps://doi.org/10.1021/ci060138mopenalex-snapshot
The Pharmacophore Kernel for Virtual Screening with Support Vector Machines
inferred← citeshttps://doi.org/10.1021/ci1004916openalex-snapshot
Inhibitors of SARS-3CL pro : Virtual Screening, Biological Evaluation, and Molecular Dynamics Simulation Studies
inferred← citeshttps://doi.org/10.1021/ci200628zopenalex-snapshot
Information-Theoretic Approach for the Discovery of Design Rules for Crystal Chemistry
inferred← citeshttps://doi.org/10.1021/ci400186nopenalex-snapshot
Classification of Compounds with Distinct or Overlapping Multi-Target Activities and Diverse Molecular Mechanisms Using Emerging Chemical Patterns
inferred← citeshttps://doi.org/10.1021/ci400324uopenalex-snapshot
Noncontiguous Atom Matching Structural Similarity Function
inferred← citeshttps://doi.org/10.1021/ci600280bopenalex-snapshot
Bayesian Interpretation of a Distance Function for Navigating High-Dimensional Descriptor Spaces
inferred← citeshttps://doi.org/10.1021/ci600303bopenalex-snapshot
Design and Evaluation of a Novel Class-Directed 2D Fingerprint to Search for Structurally Diverse Active Compounds
inferred← citeshttps://doi.org/10.1021/ci600377mopenalex-snapshot
Chemical Database Mining through Entropy-Based Molecular Similarity Assessment of Randomly Generated Structural Fragment Populations
inferred← citeshttps://doi.org/10.1021/ci600382mopenalex-snapshot
Designing Compound Subsets: Comparison of Random and Rational Approaches Using Statistical Simulation
inferred← citeshttps://doi.org/10.1021/ci600418uopenalex-snapshot
Introduction of an Information-Theoretic Method to Predict Recovery Rates of Active Compounds for Bayesian in Silico Screening: Theory and Screening Trials
inferred← citeshttps://doi.org/10.1021/ci700086mopenalex-snapshot
Exploring Peptide-likeness of Active Molecules Using 2D Fingerprint Methods
inferred← citeshttps://doi.org/10.1021/ci700108qopenalex-snapshot
Mining of Randomly Generated Molecular Fragment Populations Uncovers Activity-Specific Fragment Hierarchies
inferred← citeshttps://doi.org/10.1021/ci700251bopenalex-snapshot
Mapping of Activity-Specific Fragment Pathways Isolated from Random Fragment Populations Reveals the Formation of Coherent Molecular Cores
inferred← citeshttps://doi.org/10.1021/ci700314xopenalex-snapshot
Balancing the Influence of Molecular Complexity on Fingerprint Similarity Searching
inferred← citeshttps://doi.org/10.1021/ci700461sopenalex-snapshot
Support-Vector-Machine-Based Ranking Significantly Improves the Effectiveness of Similarity Searching Using 2D Fingerprints and Multiple Reference Compounds
inferred← citeshttps://doi.org/10.1021/ci800164uopenalex-snapshot
Practical Outcomes of Applying Ensemble Machine Learning Classifiers to High-Throughput Screening (HTS) Data Analysis and Screening
inferred← citeshttps://doi.org/10.1021/ci8002045openalex-snapshot
Bit Silencing in Fingerprints Enables the Derivation of Compound Class-Directed Similarity Metrics
inferred← citeshttps://doi.org/10.1021/ci800249sopenalex-snapshot
How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space
inferred← citeshttps://doi.org/10.1021/ci800303kopenalex-snapshot
Comparison of Ligand- and Structure-Based Virtual Screening on the DUD Data Set
inferred← citeshttps://doi.org/10.1021/ci900108dopenalex-snapshot
Development of a Compound Class-Directed Similarity Coefficient That Accounts for Molecular Complexity Effects in Fingerprint Searching
inferred← citeshttps://doi.org/10.1021/ci900419kopenalex-snapshot
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
inferred← citeshttps://doi.org/10.1021/jm049032dopenalex-snapshot
HierS: Hierarchical Scaffold Clustering Using Topological Chemical Graphs
inferred← citeshttps://doi.org/10.1021/jm049950bopenalex-snapshot
Novel Cyclooxygenase-1 Inhibitors Discovered Using Affinity Fingerprints
inferred← citeshttps://doi.org/10.1021/jm051110popenalex-snapshot
Determination and Mapping of Activity-Specific Descriptor Value Ranges for the Identification of Active Compounds
inferred← citeshttps://doi.org/10.1021/jm801306gopenalex-snapshot
Development of a Novel Virtual Screening Cascade Protocol to Identify Potential Trypanothione Reductase Inhibitors
inferred← citeshttps://doi.org/10.1021/jp711953ropenalex-snapshot
Experimental Investigation of Information Processing under Irreversible Brownian Conditions: Work/Time Analysis of Paper Chromatograms
inferred← citeshttps://doi.org/10.1023/a:1020868022748openalex-snapshot
Chemoinformatics methods for systematic comparison of molecules from natural and synthetic sources and design of hybrid libraries
inferred← citeshttps://doi.org/10.1023/a:1021321621406openalex-snapshot
Chemoinformatics methods for systematic comparison of molecules from natural and synthetic sources and design of hybrid libraries
inferred← citeshttps://doi.org/10.1038/nrd941openalex-snapshot
Integration of virtual and high-throughput screening
inferred← citeshttps://doi.org/10.1038/s41467-018-08241-3openalex-snapshot
A diversity-oriented rhodamine library for wide-spectrum bactericidal agents with low inducible resistance against resistant pathogens
inferred← citeshttps://doi.org/10.1038/s41598-024-59489-3openalex-snapshot
In silico exploration of phenolics as modulators of penicillin binding protein (PBP) 2× of Streptococcus pneumoniae
inferred← citeshttps://doi.org/10.1039/9781788010139-00281openalex-snapshot
Application of Molecular Modelling to Speed-up the Lead Discovery Process
inferred← citeshttps://doi.org/10.1039/9781847558879-00120openalex-snapshot
Molecular Similarity Analysis in Virtual Screening
inferred← citeshttps://doi.org/10.1039/b409813gopenalex-snapshot
Molecular similarity: a key technique in molecular informatics
inferred← citeshttps://doi.org/10.1039/c0md00020eopenalex-snapshot
Chemical space as a source for new drugs
inferred← citeshttps://doi.org/10.1039/c1ee02056kopenalex-snapshot
Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics
inferred← citeshttps://doi.org/10.1073/pnas.241314798openalex-snapshot
Small molecules that dramatically alter multidrug resistance phenotype by modulating the substrate specificity of P -glycoprotein
inferred← citeshttps://doi.org/10.1074/jbc.m111.302588openalex-snapshot
The Mycobacterial Transcriptional Regulator whiB7 Gene Links Redox Homeostasis and Intrinsic Antibiotic Resistance
inferred← citeshttps://doi.org/10.1080/08927022.2023.2228423openalex-snapshot
Cheminformatics identification of phenolics as modulators of key penicillin−binding proteins of Escherichia coli towards interventive antibacterial therapy
inferred← citeshttps://doi.org/10.1080/1062936021000058764openalex-snapshot
Mini-fingerprints for virtual screening: Design principles and generation of novel prototypes based on information theory
inferred← citeshttps://doi.org/10.1088/1742-6596/377/1/012091openalex-snapshot
Pressure-induced Structural Phase Transitions in Ti1-xZrxC Solid Solution
inferred← citeshttps://doi.org/10.1093/bib/bbp023openalex-snapshot
Recent advances in computer-aided drug design
inferred← citeshttps://doi.org/10.1093/bib/bbr028openalex-snapshot
Mining small-molecule screens to repurpose drugs
inferred← citeshttps://doi.org/10.1093/bioinformatics/btad717openalex-snapshot
Multimodal learning in clinical proteomics: enhancing antimicrobial resistance prediction models with chemical information
inferred← citeshttps://doi.org/10.1093/bioinformatics/btg343openalex-snapshot
Accelerating screening of 3D protein data with a graph theoretical approach
inferred← citeshttps://doi.org/10.1101/2023.10.02.560627openalex-snapshot
Cheminformatics identification of phenolics as modulators of penicillin binding protein (PBP) 2x of Streptococcus pneumoniae towards interventive antibacterial therapy
inferred← citeshttps://doi.org/10.1109/iembs.2011.6090755openalex-snapshot
Predicting odorant chemical class from odorant descriptor values with an assembly of multi-layer perceptrons
inferred← citeshttps://doi.org/10.1109/iv.2009.75openalex-snapshot
A Visual Analytics Model Applied to Lead Generation Library Design in Drug Discovery
inferred← citeshttps://doi.org/10.1111/j.1476-5381.2009.00219.xopenalex-snapshot
Structural features of mammalian histidine decarboxylase reveal the basis for specific inhibition
inferred← citeshttps://doi.org/10.1124/pr.112.007336openalex-snapshot
Computational Methods in Drug Discovery
inferred← citeshttps://doi.org/10.1139/cjp-2012-0149openalex-snapshot
Pressure-induced phase transition and thermophysical properties of cubic refractory metal nitrides: theory
inferred← citeshttps://doi.org/10.1139/cjp-2013-0349openalex-snapshot
Structural phase transition of refractory metal carbides at high pressure
inferred← citeshttps://doi.org/10.1139/p2012-021openalex-snapshot
Elastic and thermodynamic properties of divalent transition metal carbides MC (M = Ti, Zr, Hf, V, Nb, Ta)
inferred← citeshttps://doi.org/10.1146/annurev-matsci-070214-020823openalex-snapshot
What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery
inferred← citeshttps://doi.org/10.1155/2023/3756102openalex-snapshot
Hyper‐Mol: Molecular Representation Learning via Fingerprint‐Based Hypergraph
inferred← citeshttps://doi.org/10.1177/2472630320956931openalex-snapshot
Artificial Intelligence Effecting a Paradigm Shift in Drug Development
inferred← citeshttps://doi.org/10.1186/1471-2105-7-152openalex-snapshot
Domain-based small molecule binding site annotation
inferred← citeshttps://doi.org/10.1186/1752-0509-5-s2-s12openalex-snapshot
Drug-drug relationship based on target information: application to drug target identification
inferred← citeshttps://doi.org/10.1186/s12859-015-0730-xopenalex-snapshot
2D and 3D similarity landscape analysis identifies PARP as a novel off-target for the drug Vatalanib
inferred← citeshttps://doi.org/10.1186/s13321-020-00483-yopenalex-snapshot
Profiling and analysis of chemical compounds using pointwise mutual information
inferred← citeshttps://doi.org/10.1186/s13321-020-0410-3openalex-snapshot
Development of Natural Compound Molecular Fingerprint (NC-MFP) with the Dictionary of Natural Products (DNP) for natural product-based drug development
inferred← citeshttps://doi.org/10.1201/9780203913390.ch18openalex-snapshot
Use of 3D Pharmacophore Models in 3D Database Searching
inferred← citeshttps://doi.org/10.1201/9781420065442-20openalex-snapshot
Molecular Quantum Similarity
inferred← citeshttps://doi.org/10.1201/9781420065442.ch16openalex-snapshot
Molecular Quantum Similarity
inferred← citeshttps://doi.org/10.1201/b12986-34openalex-snapshot
Mining Emerging Patterns for Activity Recognition
inferred← citeshttps://doi.org/10.1371/journal.pone.0196312openalex-snapshot
Pharmacophore modeling for identification of anti-IGF-1R drugs and in-vitro validation of fulvestrant as a potential inhibitor
inferred← citeshttps://doi.org/10.1385/1-59259-802-1:335openalex-snapshot
Designing Combinatorial Libraries Optimized on Multiple Objectives
inferred← citeshttps://doi.org/10.1515/psr-2017-0134openalex-snapshot
Synthesis meets theory: Past, present and future of rational chemistry
inferred← citeshttps://doi.org/10.1515/psr-2020-0124openalex-snapshot
Combinatorial library design and virtual screening of cryptolepine derivatives against topoisomerase IIA by molecular docking and DFT studies
inferred← citeshttps://doi.org/10.1517/17460441.2.4.423openalex-snapshot
Chemical similarity searches: when is complexity justified?
inferred← citeshttps://doi.org/10.1557/proc-700-s7.5openalex-snapshot
Quantitative Structure-Activity Relationships (QSARs) for Materials Science
inferred← citeshttps://doi.org/10.18452/15702openalex-snapshot
In silico und in vitro Screening von Proteinliganden zur Apoptoseinduktion
inferred← citeshttps://doi.org/10.2174/0115680266331755241008061915openalex-snapshot
ML-based Models as a Strategy to Discover Novel Antiepileptic Drugs Targeting Sodium Receptor Channel
inferred← citeshttps://doi.org/10.2174/0929867328666210504114351openalex-snapshot
Machine Learning in Discovery of New Antivirals and Optimization of Viral Infections Therapy
inferred← citeshttps://doi.org/10.2174/156802607779318334openalex-snapshot
Computational Identification of Inhibitors of Protein-Protein Interactions
inferred← citeshttps://doi.org/10.2174/1568026620666200603122000openalex-snapshot
Learning the Edit Costs of Graph Edit Distance Applied to Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.2174/1568026623666221019110334openalex-snapshot
Computational Approaches in the Discovery and Development of Therapeutic and Prophylactic Agents for Viral Diseases
inferred← citeshttps://doi.org/10.2174/1573409915666190716143601openalex-snapshot
A Drug Decision Support System for Developing a Successful Drug Candidate Using Machine Learning Techniques
inferred← citeshttps://doi.org/10.2174/9789815324785125010004openalex-snapshot
Medicinal Chemistry of Neglected Tropical Diseases (NTDs): From Targets to Drugs
inferred← citeshttps://doi.org/10.2298/jsc201215006ropenalex-snapshot
Chemical applicability of Sombor indices
inferred← citeshttps://doi.org/10.2477/jccj.2.119openalex-snapshot
Chemical Data Mining Based on Structural Similarity
inferred← citeshttps://doi.org/10.2477/jccj.2012-0002openalex-snapshot
Compression of Topological Fragment Spectra (TFS) for Accelerating Chemical Data Mining
inferred← citeshttps://doi.org/10.2481/dsj.1.19openalex-snapshot
The application of Principal Component Analysis to materials science data
inferred← citeshttps://doi.org/10.25259/jksus_555_2024openalex-snapshot
Modeling radical scavenging activity using molecular descriptors of unclassified compounds
inferred← citeshttps://doi.org/10.26434/chemrxiv-2022-npslcopenalex-snapshot
Identification of three new inhibitor classes against Plasmodium falciparum
inferred← citeshttps://doi.org/10.3233/ves-160594openalex-snapshot
Vestibular impairment in Multiple Chemical Sensitivity: Component analysis findings
inferred← citeshttps://doi.org/10.3390/11040219openalex-snapshot
A Java Chemical Structure Editor Supporting the Modular Chemical Descriptor Language (MCDL)
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