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A Novel Search Engine for Virtual Screening of Very Large Databases
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Outgoing claims: the papers this work cites, builds on, or argues with.
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SMILES. 2. Algorithm for generation of unique SMILES notation
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Crystal Structures of Human Factor Xa Complexed with Potent Inhibitors
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Hit-Directed Nearest-Neighbor Searching
inferredcites →https://doi.org/10.1038/nrd1086openalex-snapshot
Hit and lead generation: beyond high-throughput screening
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Docking and scoring in virtual screening for drug discovery: methods and applications
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Molecular similarity: a key technique in molecular informatics
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Virtual screening: a real screening complement to high-throughput screening
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The Role of Virtual Screening in Computer Aided Structure-Based Drug Design
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Molecular Similarity and Property Similarity
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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The Challenge of Affinity Prediction: Scoring Functions for Structure‐Based Virtual Screening
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Integrating Structure‐ and Ligand‐Based Virtual Screening: Comparison of Individual, Parallel, and Fused Molecular Docking and Similarity Search Calculations on Multiple Targets
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Identification of small molecule aggregators from large compound libraries by support vector machines
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Structuring Chemical Space: Similarity‐Based Characterization of the PubChem Database
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LINGO-DL: a text-based approach for molecular similarity searching
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QSAR analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines exhibiting anticancer activity by optimal SMILES-based descriptors
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QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors
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Structure-based discovery of new small molecule inhibitors of low molecular weight protein tyrosine phosphatase
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QSPR modeling bioconcentration factor (BCF) by balance of correlations
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QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations
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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
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Structure-Based Design of MptpB Inhibitors That Reduce Multidrug-Resistant Mycobacterium tuberculosis Survival and Infection Burden in Vivo
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Virtual Drug Screen Schema Based on Multiview Similarity Integration and Ranking Aggregation
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SMIfp (SMILES fingerprint) Chemical Space for Virtual Screening and Visualization of Large Databases of Organic Molecules
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Lingos, Finite State Machines, and Fast Similarity Searching
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Counting Clusters Using R-NN Curves
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Evaluation of Virtual Screening Performance of Support Vector Machines Trained by Sparsely Distributed Active Compounds
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Virtual Screening of Abl Inhibitors from Large Compound Libraries by Support Vector Machines
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Integrated Approach to Structure-Based Enzymatic Drug Design: Molecular Modeling, Spectroscopy, and Experimental Bioactivity
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Heat‐Shock Protein 90 (Hsp90) as Anticancer Target for Drug Discovery: An Ample Computational Perspective
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QSAR Modelling for Mutagenic Potency of Heteroaromatic Amines by Optimal SMILES‐based Descriptors
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Computational Methodologies for Compound Database Searching that Utilize Experimental Protein–Ligand Interaction Information
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Development and experimental test of support vector machines virtual screening method for searching Src inhibitors from large compound libraries
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Storage Consumption Reduction using Improved Inverted Indexing for Similarity Search on LINGO Profiles
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Virtual Screening Strategies in Drug Discovery: A Critical Review
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Nomen Est Omen: Quantitative Prediction of Molecular Properties Directly from IUPAC Names
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QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors
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Exploiting receptor flexibility to improve the accuracy of structure-based virtual screening
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Drug Discovery for Mycobacterium tuberculosis Using Structure-Based Computer-Aided Drug Design Approach
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