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A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
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MIMIC: A molecular-field matching program. Exploiting applicability of molecular similarity approaches
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“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
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Information Theory and Statistics
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Handbook of Molecular Descriptors
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Applied Virtual Screening: Strategies, Recommendations, and Caveats
inferredcites →https://doi.org/10.1002/aris.2009.1440430108openalex-snapshot
Similarity methods in chemoinformatics
inferredcites →https://doi.org/10.1002/cmdc.200600161openalex-snapshot
Asymmetry of Chemical Similarity
inferredcites →https://doi.org/10.1002/cmdc.200600225openalex-snapshot
Comparison of 2D Fingerprint Methods for Multiple‐Template Similarity Searching on Compound Activity Classes of Increasing Structural Diversity
inferredcites →https://doi.org/10.1002/cmdc.200700050openalex-snapshot
Apparent Asymmetry in Fingerprint Similarity Searching is a Direct Consequence of Differences in Bit Densities and Molecular Size
inferredcites →https://doi.org/10.1002/cmdc.200700090openalex-snapshot
Introduction of a Generally Applicable Method to Estimate Retrieval of Active Molecules for Similarity Searching using Fingerprints
inferredcites →https://doi.org/10.1002/cmdc.200700199openalex-snapshot
Similarity Searching using Compound Class‐Specific Combinations of Substructures Found in Randomly Generated Molecular Fragment Populations
inferredcites →https://doi.org/10.1002/cmdc.200900243openalex-snapshot
Molecular Fingerprint Recombination: Generating Hybrid Fingerprints for Similarity Searching from Different Fingerprint Types
inferredcites →https://doi.org/10.1002/qsar.19860050105openalex-snapshot
A Comparison of Some Measures for the Determination of Inter‐Molecular Structural Similarity Measures of Inter‐Molecular Structural Similarity
inferredcites →https://doi.org/10.1002/qsar.200610084openalex-snapshot
Enhancing the Effectiveness of Ligand‐Based Virtual Screening Using Data Fusion
inferredcites →https://doi.org/10.1002/sam.10035openalex-snapshot
Predicting the similarity search performance of fingerprints and their combination with molecular property descriptors using probabilistic and information theoretic modeling
inferredcites →https://doi.org/10.1007/0-306-46857-3_13openalex-snapshot
Similarity and Dissimilarity: A Medicinal Chemist’s View
inferredcites →https://doi.org/10.1007/978-3-642-66626-1_4openalex-snapshot
Three-Dimensional Pharmacophoric Pattern Searching
inferredcites →https://doi.org/10.1007/bf01715525openalex-snapshot
Assessing the ability of chemical similarity measures to discriminate between active and inactive compounds
inferredcites →https://doi.org/10.1007/s10822-008-9170-2openalex-snapshot
What do we know and when do we know it?
inferredcites →https://doi.org/10.1007/s11030-006-9039-zopenalex-snapshot
Reverse fingerprinting, similarity searching by group fusion and fingerprint bit importance
inferredcites →https://doi.org/10.1016/0020-0271(73)90059-4openalex-snapshot
A method for the automatic classification of chemical structures
inferredcites →https://doi.org/10.1016/0223-5234(87)90020-1openalex-snapshot
Similarity and clustering in chemical information systems
inferredcites →https://doi.org/10.1016/0263-7855(86)80088-1openalex-snapshot
Pharmacophoric pattern matching in files of 3-D chemical structures: selection of interatomic distance screens
inferredcites →https://doi.org/10.1016/0263-7855(87)80044-9openalex-snapshot
Pharmacophoric pattern matching in files of 3D chemical structures: evaluation of search performance
inferredcites →https://doi.org/10.1016/j.drudis.2006.10.005openalex-snapshot
Similarity-based virtual screening using 2D fingerprints
inferredcites →https://doi.org/10.1016/j.drudis.2007.01.011openalex-snapshot
Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
inferredcites →https://doi.org/10.1016/s0019-9958(61)80037-5openalex-snapshot
A note on error detection codes for asymmetric channels
inferredcites →https://doi.org/10.1016/s1359-6446(02)02411-xopenalex-snapshot
Why do we need so many chemical similarity search methods?
inferredcites →https://doi.org/10.1021/ci00010a009openalex-snapshot
Automatic identification of molecular similarity using reduced-graph representation of chemical structure
inferredcites →https://doi.org/10.1021/ci00011a016openalex-snapshot
Rapid evaluation of shape similarity using Gaussian functions
inferredcites →https://doi.org/10.1021/ci00014a001openalex-snapshot
Substructure searching methods: Old and new
inferredcites →https://doi.org/10.1021/ci000311topenalex-snapshot
Fingerprint Scaling Increases the Probability of Identifying Molecules with Similar Activity in Virtual Screening Calculations
inferredcites →https://doi.org/10.1021/ci00046a002openalex-snapshot
Atom pairs as molecular features in structure-activity studies: definition and applications
inferredcites →https://doi.org/10.1021/ci00049a008openalex-snapshot
Implementation of nearest-neighbor searching in an online chemical structure search system
inferredcites →https://doi.org/10.1021/ci00057a005openalex-snapshot
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
inferredcites →https://doi.org/10.1021/ci00064a005openalex-snapshot
3DSEARCH: a system for three-dimensional substructure searching
inferredcites →https://doi.org/10.1021/ci010381fopenalex-snapshot
Heuristics for Similarity Searching of Chemical Graphs Using a Maximum Common Edge Subgraph Algorithm
inferredcites →https://doi.org/10.1021/ci025569topenalex-snapshot
Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
inferredcites →https://doi.org/10.1021/ci025592eopenalex-snapshot
Similarity Searching Using Reduced Graphs
inferredcites →https://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
inferredcites →https://doi.org/10.1021/ci034001xopenalex-snapshot
Analysis and Display of the Size Dependence of Chemical Similarity Coefficients
inferredcites →https://doi.org/10.1021/ci034207yopenalex-snapshot
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier
inferredcites →https://doi.org/10.1021/ci034231bopenalex-snapshot
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
inferredcites →https://doi.org/10.1021/ci049860fopenalex-snapshot
The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data
inferredcites →https://doi.org/10.1021/ci049867xopenalex-snapshot
Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients
inferredcites →https://doi.org/10.1021/ci0498719openalex-snapshot
Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance
inferredcites →https://doi.org/10.1021/ci0500177openalex-snapshot
A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication
inferredcites →https://doi.org/10.1021/ci050357sopenalex-snapshot
Molecular Field Extrema as Descriptors of Biological Activity: Definition and Validation
inferredcites →https://doi.org/10.1021/ci060155bopenalex-snapshot
Novel 2D Fingerprints for Ligand-Based Virtual Screening
inferredcites →https://doi.org/10.1021/ci600303bopenalex-snapshot
Design and Evaluation of a Novel Class-Directed 2D Fingerprint to Search for Structurally Diverse Active Compounds
inferredcites →https://doi.org/10.1021/ci600426eopenalex-snapshot
Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” Problem
inferredcites →https://doi.org/10.1021/ci600526aopenalex-snapshot
Mathematical Correction for Fingerprint Similarity Measures to Improve Chemical Retrieval
inferredcites →https://doi.org/10.1021/ci700052xopenalex-snapshot
Comparison of Topological, Shape, and Docking Methods in Virtual Screening
inferredcites →https://doi.org/10.1021/ci700059gopenalex-snapshot
Recent Advances in Chemoinformatics
inferredcites →https://doi.org/10.1021/ci700314xopenalex-snapshot
Balancing the Influence of Molecular Complexity on Fingerprint Similarity Searching
inferredcites →https://doi.org/10.1021/ci700333topenalex-snapshot
Bayesian Similarity Searching in High-Dimensional Descriptor Spaces Combined with Kullback-Leibler Descriptor Divergence Analysis
inferredcites →https://doi.org/10.1021/ci7004498openalex-snapshot
Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping
inferredcites →https://doi.org/10.1021/ci8002045openalex-snapshot
Bit Silencing in Fingerprints Enables the Derivation of Compound Class-Directed Similarity Metrics
inferredcites →https://doi.org/10.1021/ci800292dopenalex-snapshot
A Machine Learning Approach to Weighting Schemes in the Data Fusion of Similarity Coefficients
inferredcites →https://doi.org/10.1021/ci800302gopenalex-snapshot
Analysis of Neighborhood Behavior in Lead Optimization and Array Design
inferredcites →https://doi.org/10.1021/ci800377nopenalex-snapshot
Relevance of Feature Combinations for Similarity Searching Using General or Activity Class-Directed Molecular Fingerprints
inferredcites →https://doi.org/10.1021/ci900087yopenalex-snapshot
Development of a Fingerprint Reduction Approach for Bayesian Similarity Searching Based on Kullback−Leibler Divergence Analysis
inferredcites →https://doi.org/10.1021/ci900159fopenalex-snapshot
Shannon Entropy-Based Fingerprint Similarity Search Strategy
inferredcites →https://doi.org/10.1021/ci950274jopenalex-snapshot
Chemical Similarity Using Physiochemical Property Descriptors
inferredcites →https://doi.org/10.1021/ci950275bopenalex-snapshot
Chemical Similarity Using Geometric Atom Pair Descriptors
inferredcites →https://doi.org/10.1021/ci960090kopenalex-snapshot
Chemical Fragment Generation and Clustering Software
inferredcites →https://doi.org/10.1021/ci960373copenalex-snapshot
The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
inferredcites →https://doi.org/10.1021/ci960466uopenalex-snapshot
Similarity Searching in Files of Three-Dimensional Chemical Structures: Evaluation of the EVA Descriptor and Combination of Rankings Using Data Fusion
inferredcites →https://doi.org/10.1021/ci970437zopenalex-snapshot
On the Properties of Bit String-Based Measures of Chemical Similarity
inferredcites →https://doi.org/10.1021/ci990316uopenalex-snapshot
Combinatorial Preferences Affect Molecular Similarity/Diversity Calculations Using Binary Fingerprints and Tanimoto Coefficients
inferredcites →https://doi.org/10.1021/j100011a016openalex-snapshot
A Gaussian Description of Molecular Shape
inferredcites →https://doi.org/10.1021/jm020155copenalex-snapshot
Do Structurally Similar Molecules Have Similar Biological Activity?
inferredcites →https://doi.org/10.1021/jm031139yopenalex-snapshot
Fuzzy Pharmacophore Models from Molecular Alignments for Correlation-Vector-Based Virtual Screening
inferredcites →https://doi.org/10.1021/jm040163oopenalex-snapshot
A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein Interaction
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Virtual Screening Workflow Development Guided by the “Receiver Operating Characteristic” Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4
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Enhancing the Effectiveness of Similarity-Based Virtual Screening Using Nearest-Neighbor Information
inferredcites →https://doi.org/10.1021/jm051110popenalex-snapshot
Determination and Mapping of Activity-Specific Descriptor Value Ranges for the Identification of Active Compounds
inferredcites →https://doi.org/10.1021/jm0582165openalex-snapshot
Searching Techniques for Databases of Two- and Three-Dimensional Chemical Structures
inferredcites →https://doi.org/10.1021/jm960290nopenalex-snapshot
Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
inferredcites →https://doi.org/10.1021/jm9806998openalex-snapshot
New 4-Point Pharmacophore Method for Molecular Similarity and Diversity Applications: Overview of the Method and Applications, Including a Novel Approach to the Design of Combinatorial Libraries Containing Privileged Substructures
inferredcites →https://doi.org/10.1021/jm980708copenalex-snapshot
The Hidden Component of Size in Two-Dimensional Fragment Descriptors: Side Effects on Sampling in Bioactive Libraries
inferredcites →https://doi.org/10.1021/jm990578nopenalex-snapshot
A Rapid Computational Method for Lead Evolution: Description and Application to α1-Adrenergic Antagonists
inferredcites →https://doi.org/10.1023/a:1008068904628openalex-snapshot
Feature trees: A new molecular similarity measure based on tree matching
inferredcites →https://doi.org/10.1038/nrd941openalex-snapshot
Integration of virtual and high-throughput screening
inferredcites →https://doi.org/10.1039/b409813gopenalex-snapshot
Molecular similarity: a key technique in molecular informatics
inferredcites →https://doi.org/10.1073/pnas.86.20.8165openalex-snapshot
Searching for pharmacophores in large coordinate data bases and its use in drug design.
inferredcites →https://doi.org/10.1080/1062936021000058764openalex-snapshot
Mini-fingerprints for virtual screening: Design principles and generation of novel prototypes based on information theory
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An Evaluation of Structural Descriptors and Clustering Methods for Use in Diversity Selection
inferredcites →https://doi.org/10.1111/j.1747-0285.2007.00602.xopenalex-snapshot
Bayesian Screening for Active Compounds in High‐dimensional Chemical Spaces Combining Property Descriptors and Molecular Fingerprints
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Random Reduction in Fingerprint Bit Density Improves Compound Recall in Search Calculations Using Complex Reference Molecules
inferredcites →https://doi.org/10.1111/j.1747-0285.2008.00723.xopenalex-snapshot
RelACCS‐FP: A Structural Minimalist Approach to Fingerprint Design
inferredcites →https://doi.org/10.1111/j.1747-0285.2009.00830.xopenalex-snapshot
Filtering and Counting of Extended Connectivity Fingerprint Features Maximizes Compound Recall and the Structural Diversity of Hits
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Using Extended-Connectivity Fingerprints with Laplacian-Modified Bayesian Analysis in High-Throughput Screening Follow-Up
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A Modification of the Jaccard–Tanimoto Similarity Index for Diverse Selection of Chemical Compounds Using Binary Strings
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Methods for Applying the Quantitative Structure-Activity Relationship Paradigm
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Chemical similarity searches: when is complexity justified?
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Partitioning Methods for the Identification of Active Molecules
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3-D Pharmacophores in Drug Discovery
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Grouping of Coefficients for the Calculation of Inter-Molecular Similarity and Dissimilarity using 2D Fragment Bit-Strings
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Systematic Computational Analysis of Structure–Activity Relationships: Concepts, Challenges and Recent Advances
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Nouvelles recherches sur la distribution florale
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Green Synthesis, Antioxidant, and Plant Growth Regulatory Activities of Novel α-Furfuryl-2-alkylaminophosphonates
inferred← citeshttps://doi.org/10.1021/acsomega.8b00344openalex-snapshot
Combining Similarity Searching and Network Analysis for the Identification of Active Compounds
inferred← citeshttps://doi.org/10.1021/acsomega.9b02470openalex-snapshot
Large-Scale Comparison of Alternative Similarity Search Strategies with Varying Chemical Information Contents
inferred← citeshttps://doi.org/10.1021/acssuschemeng.1c03070openalex-snapshot
Toward Application and Implementation of in Silico Tools and Workflows within Benign by Design Approaches
inferred← citeshttps://doi.org/10.1021/ci300547gopenalex-snapshot
Combination of Similarity Rankings Using Data Fusion
inferred← citeshttps://doi.org/10.1021/ci500361uopenalex-snapshot
Ligand-Based Target Prediction with Signature Fingerprints
inferred← citeshttps://doi.org/10.1038/s41598-020-79682-4openalex-snapshot
Transformer neural network for protein-specific de novo drug generation as a machine translation problem
inferred← citeshttps://doi.org/10.1038/s41598-022-22992-6openalex-snapshot
The use of machine learning modeling, virtual screening, molecular docking, and molecular dynamics simulations to identify potential VEGFR2 kinase inhibitors
inferred← citeshttps://doi.org/10.1038/s42256-023-00636-2openalex-snapshot
Testing the limits of SMILES-based de novo molecular generation with curriculum and deep reinforcement learning
inferred← citeshttps://doi.org/10.1039/9781782623731-00120openalex-snapshot
Chemical Similarity, Shape Matching and QSAR
inferred← citeshttps://doi.org/10.1039/c3cs60050eopenalex-snapshot
Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences
inferred← citeshttps://doi.org/10.1039/d2dd00055eopenalex-snapshot
Neural network embeddings based similarity search method for atomistic systems
inferred← citeshttps://doi.org/10.1063/1.4981212openalex-snapshot
Geometrical eigen-subspace framework based molecular conformation representation for efficient structure recognition and comparison
inferred← citeshttps://doi.org/10.1080/08839514.2021.1966882openalex-snapshot
Swarm Intelligence-Based Feature Selection for Amphetamine-Type Stimulants (ATS) Drug 3D Molecular Structure Classification
inferred← citeshttps://doi.org/10.1093/bib/bbw105openalex-snapshot
Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening
inferred← citeshttps://doi.org/10.1093/bioinformatics/btac296openalex-snapshot
Small molecule generation via disentangled representation learning
inferred← citeshttps://doi.org/10.1101/110437openalex-snapshot
Consensus rank orderings of molecular fingerprints illustrate the ‘most genuine’ similarities between marketed drugs and small endogenous human metabolites, but highlight exogenous natural products as the most important ‘natural’ drug transporter substrates
inferred← citeshttps://doi.org/10.1101/2022.07.15.500218openalex-snapshot
Testing the Limits of SMILES-based De Novo Molecular Generation with Curriculum and Deep Reinforcement Learning
inferred← citeshttps://doi.org/10.1101/2023.11.17.567506openalex-snapshot
Enhancing Ligand-Based Virtual Screening with 3D Shape Similarity via a Distance-Aware Transformer Model
inferred← citeshttps://doi.org/10.1101/2025.09.23.678151openalex-snapshot
The Shape of Chemical Space
inferred← citeshttps://doi.org/10.1109/bibm55620.2022.9995064openalex-snapshot
Property-Controllable Generation of Quaternary Ammonium Compounds
inferred← citeshttps://doi.org/10.1111/cbdd.70389openalex-snapshot
Identification of New Anti‐ Trypanosoma brucei Leads: An Integrated CRK12 ‐Guided Virtual Screen With Experimental Validation
inferred← citeshttps://doi.org/10.1145/3388440.3414709openalex-snapshot
Interpretable Molecule Generation via Disentanglement Learning
inferred← citeshttps://doi.org/10.1145/3449258.3449260openalex-snapshot
End-to-end Deep Reinforcement Learning for Targeted Drug Generation
inferred← citeshttps://doi.org/10.1155/2016/4320201openalex-snapshot
Discovery of Potential Orthosteric and Allosteric Antagonists of P2Y1R from Chinese Herbs by Molecular Simulation Methods
inferred← citeshttps://doi.org/10.1186/s12859-018-2248-5openalex-snapshot
SimCAL: a flexible tool to compute biochemical reaction similarity
inferred← citeshttps://doi.org/10.1186/s13065-020-00704-3openalex-snapshot
Docking-based virtual screening of TβR1 inhibitors: evaluation of pose prediction and scoring functions
inferred← citeshttps://doi.org/10.1186/s13321-016-0148-0openalex-snapshot
Comparing structural fingerprints using a literature-based similarity benchmark
inferred← citeshttps://doi.org/10.1186/s13321-019-0386-zopenalex-snapshot
A visual approach for analysis and inference of molecular activity spaces
inferred← citeshttps://doi.org/10.1186/s13321-023-00757-1openalex-snapshot
Patch seriation to visualize data and model parameters
inferred← citeshttps://doi.org/10.1186/s13321-024-00822-3openalex-snapshot
Systematic analysis, aggregation and visualisation of interaction fingerprints for molecular dynamics simulation data
inferred← citeshttps://doi.org/10.1186/s13321-025-01003-6openalex-snapshot
GESim: ultrafast graph-based molecular similarity calculation via von Neumann graph entropy
inferred← citeshttps://doi.org/10.1186/s13321-025-01032-1openalex-snapshot
Context-dependent similarity searching for small molecular fragments
inferred← citeshttps://doi.org/10.12688/f1000research.22292.1openalex-snapshot
ccbmlib – a Python package for modeling Tanimoto similarity value distributions
inferred← citeshttps://doi.org/10.12688/f1000research.8357.1openalex-snapshot
Activity-relevant similarity values for fingerprints and implications for similarity searching
inferred← citeshttps://doi.org/10.1371/journal.pone.0338211openalex-snapshot
An evaluation of Roluperidone as a promising repurposing candidate for Alzheimer’s Disease: A Computational Investigation
inferred← citeshttps://doi.org/10.14233/ajchem.2022.23521openalex-snapshot
In silico, ADMET and Docking Analysis for the Compounds of Chloroform Extract of Tinospora cardifolia (Wild.) Identified by GC-MS and Spectral Analysis for Antidiabetic and Anti-Inflammatory Activity
inferred← citeshttps://doi.org/10.14233/ajchem.2022.23624openalex-snapshot
Identification of Antidiabetic and Anti-inflammatory Potential Compounds of Ethylacetate Extract of Tinospora cardifolia (Wild) Identified by GC-MS and Spectral Analysis: A Computational Approach
inferred← citeshttps://doi.org/10.1517/17460441.2012.679616openalex-snapshot
Modeling of activity landscapes for drug discovery
inferred← citeshttps://doi.org/10.2174/1568026619666190618142432openalex-snapshot
Forging New Scaffolds from Old: Combining Scaffold Hopping and Hierarchical Virtual Screening for Identifying Novel Bcl-2 Inhibitors
inferred← citeshttps://doi.org/10.2174/1568026623666221206093350openalex-snapshot
In silico Methods for Drug Design
inferred← citeshttps://doi.org/10.2174/1573409914666181018141602openalex-snapshot
Virtual Screening Meets Deep Learning
inferred← citeshttps://doi.org/10.26434/chemrxiv-2022-090pfopenalex-snapshot
Src kinase app: valid inhibitor generation and prediction with explanation using predictive model and selfies
inferred← citeshttps://doi.org/10.26434/chemrxiv-2022-090pf-v2openalex-snapshot
Src kinase app: valid inhibitor generation and prediction with explanation using predictive model and selfies
inferred← citeshttps://doi.org/10.3389/fchem.2020.590263openalex-snapshot
Computational Prediction of Potential Inhibitors of the Main Protease of SARS-CoV-2
inferred← citeshttps://doi.org/10.3389/fphar.2017.00155openalex-snapshot
Enhancing Drug Efficacy and Therapeutic Index through Cheminformatics-Based Selection of Small Molecule Binary Weapons That Improve Transporter-Mediated Targeting: A Cytotoxicity System Based on Gemcitabine
inferred← citeshttps://doi.org/10.3390/app15031206openalex-snapshot
A (Comprehensive) Review of the Application of Quantitative Structure–Activity Relationship (QSAR) in the Prediction of New Compounds with Anti-Breast Cancer Activity
inferred← citeshttps://doi.org/10.3390/informatics2040050openalex-snapshot
Storing the Wisdom: Chemical Concepts and Chemoinformatics
inferred← citeshttps://doi.org/10.3390/metabo12080694openalex-snapshot
Comparative Analysis of Binary Similarity Measures for Compound Identification in Mass Spectrometry-Based Metabolomics
inferred← citeshttps://doi.org/10.3390/metabo14020093openalex-snapshot
Metabolic Connectome and Its Role in the Prediction, Diagnosis, and Treatment of Complex Diseases
inferred← citeshttps://doi.org/10.3390/molecules24091698openalex-snapshot
Analysis and Comparison of Vector Space and Metric Space Representations in QSAR Modeling
inferred← citeshttps://doi.org/10.3390/molecules25204636openalex-snapshot
Molecular Modeling of µ Opioid Receptor Ligands with Various Functional Properties: PZM21, SR-17018, Morphine, and Fentanyl—Simulated Interaction Patterns Confronted with Experimental Data
inferred← citeshttps://doi.org/10.3390/molecules26072065openalex-snapshot
FragNet, a Contrastive Learning-Based Transformer Model for Clustering, Interpreting, Visualizing, and Navigating Chemical Space
inferred← citeshttps://doi.org/10.3390/molecules26185593openalex-snapshot
Rapid Identification of Potential Drug Candidates from Multi-Million Compounds’ Repositories. Combination of 2D Similarity Search with 3D Ligand/Structure Based Methods and In Vitro Screening
inferred← citeshttps://doi.org/10.3390/molecules27072331openalex-snapshot
Introducing a Chemically Intuitive Core-Substituent Fingerprint Designed to Explore Structural Requirements for Effective Similarity Searching and Machine Learning
inferred← citeshttps://doi.org/10.3390/molecules28062430openalex-snapshot
Exploring the Potential of Phytocompounds for Targeting Epigenetic Mechanisms in Rheumatoid Arthritis: An In Silico Study Using Similarity Indexing
inferred← citeshttps://doi.org/10.3390/ph17080992openalex-snapshot
Do Molecular Fingerprints Identify Diverse Active Drugs in Large-Scale Virtual Screening? (No)
inferred← citeshttps://doi.org/10.4018/978-1-4666-4010-8.ch020openalex-snapshot
Interactions Between Weighting Scheme and Similarity Coefficient in Similarity-Based Virtual Screening
inferred← citeshttps://doi.org/10.4018/979-8-3693-2897-2.ch004openalex-snapshot
Revolutionizing drug Discovery With Cutting-Edge Technologies
inferred← citeshttps://doi.org/10.4018/ijcce.2012070103openalex-snapshot
Interactions Between Weighting Scheme and Similarity Coefficient in Similarity-Based Virtual Screening
inferred← citeshttps://doi.org/10.4155/fmc.12.126openalex-snapshot
Fingerprint Design And Engineering Strategies: Rationalizing And Improving Similarity Search Performance
inferred← citeshttps://doi.org/10.5936/csbj.201302002openalex-snapshot
FUSING SIMILARITY RANKINGS IN LIGAND-BASED VIRTUAL SCREENING
inferred← citeshttps://doi.org/10.6084/m9.figshare.26616370openalex-snapshot
Additional file 1 of Patch seriation to visualize data and model parameters
inferred← citeshttps://doi.org/10.6084/m9.figshare.26692564openalex-snapshot
Additional file 1 of Systematic analysis, aggregation and visualisation of interaction fingerprints for molecular dynamics simulation data
inferred← citeshttps://doi.org/10.70675/2b63c353z8184z4bbbzbfbcz9ce124edd263openalex-snapshot
New methods of multiscale chemical space analysis : visualization of structure-activity relationships and structural pattern extraction
inferred← citeshttps://doi.org/10.70675/9839b5d1z7786z4d9dza0a1zb1cc016d9abcopenalex-snapshot
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publishing outside journals, and publishes on CiteStamp rails. Submission is free
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