On the public citation graph
New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching
0 signed · 224 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1521-3773(19991004)38:19<2894::aid-anie2894>3.0.co;2-fopenalex-snapshot
“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
inferredcites →https://doi.org/10.1002/(sici)1521-3773(19991004)38:19<2896::aid-anie2896>3.0.co;2-3openalex-snapshot
Cascade Reactions in Quantitative Solid-State Syntheses
inferredcites →https://doi.org/10.1002/asi.4630270302openalex-snapshot
Relevance weighting of search terms
inferredcites →https://doi.org/10.1002/qsar.19890080207openalex-snapshot
Comparison of Fragment Weighting Schemes for Substructural Analysis
inferredcites →https://doi.org/10.1002/qsar.200290001openalex-snapshot
Scaffold Searching: Automated Identification of Similar Ring Systems for the Design of Combinatorial Libraries
inferredcites →https://doi.org/10.1016/s1093-3263(98)00014-xopenalex-snapshot
SLASH: a program for analysing the functional groups in molecules
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/ci000397qopenalex-snapshot
Prediction of Biological Activity for High-Throughput Screening Using Binary Kernel Discrimination
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/ci00046a003openalex-snapshot
Computer code for producing Eh-pH plots of equilibrium chemical systems
inferredcites →https://doi.org/10.1021/ci010385kopenalex-snapshot
An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library Design
inferredcites →https://doi.org/10.1021/ci025586iopenalex-snapshot
Comparison of Ranking Methods for Virtual Screening in Lead-Discovery Programs
inferredcites →https://doi.org/10.1021/ci034043lopenalex-snapshot
Development of a Method for Evaluating Drug-Likeness and Ease of Synthesis Using a Data Set in Which Compounds Are Assigned Scores Based on Chemists' Intuition
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/ci049641uopenalex-snapshot
Virtual Screening of Molecular Databases Using a Support Vector Machine
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/ci9501047openalex-snapshot
Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
inferredcites →https://doi.org/10.1021/cr950066qopenalex-snapshot
Bioisosterism: A Rational Approach in Drug Design
inferredcites →https://doi.org/10.1021/jm00251a014openalex-snapshot
Substructural analysis. Novel approach to the problem of drug design
inferredcites →https://doi.org/10.1021/jm00251a015openalex-snapshot
Preparation and antitumor activity of 4'-thio analogs of 2,2'-anhydro-1-.beta.-D-arabinofuranosylcytosine
inferredcites →https://doi.org/10.1021/jm0300429openalex-snapshot
Drug Rings Database with Web Interface. A Tool for Identifying Alternative Chemical Rings in Lead Discovery Programs
inferredcites →https://doi.org/10.1021/jm049501bopenalex-snapshot
“Lead Hopping”. Validation of Topomer Similarity as a Superior Predictor of Similar Biological Activities
inferredcites →https://doi.org/10.1021/jm049654zopenalex-snapshot
A 3D Similarity Method for Scaffold Hopping from Known Drugs or Natural Ligands to New Chemotypes
inferredcites →https://doi.org/10.1021/jm049740zopenalex-snapshot
Assessment of the Consistency of Medicinal Chemists in Reviewing Sets of Compounds
inferredcites →https://doi.org/10.1021/jm050316nopenalex-snapshot
Enhancing the Effectiveness of Similarity-Based Virtual Screening Using Nearest-Neighbor Information
inferredcites →https://doi.org/10.1021/jm960290nopenalex-snapshot
Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
inferredcites →https://doi.org/10.1039/b409813gopenalex-snapshot
Molecular similarity: a key technique in molecular informatics
inferredcites →https://doi.org/10.1039/b409865jopenalex-snapshot
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9781118742785.ch1openalex-snapshot
WHAT ARE OUR MODELS REALLY TELLING US? A PRACTICAL TUTORIAL ON AVOIDING COMMON MISTAKES WHEN BUILDING PREDICTIVE MODELS
inferred← citeshttps://doi.org/10.1002/9781118742785.ch5openalex-snapshot
STABILITY IN MOLECULAR FINGERPRINT COMPARISON
inferred← citeshttps://doi.org/10.1002/9781394167258.ch6openalex-snapshot
Recent Advances in Drug Design With Machine Learning
inferred← citeshttps://doi.org/10.1002/9783527633326.ch3openalex-snapshot
Ligand‐Based Virtual Screening
inferred← citeshttps://doi.org/10.1002/aris.2009.1440430108openalex-snapshot
Similarity methods in chemoinformatics
inferred← citeshttps://doi.org/10.1002/cem.1240openalex-snapshot
The effect of structural redundancy in validation sets on virtual screening performance
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1002/cmdc.200700090openalex-snapshot
Introduction of a Generally Applicable Method to Estimate Retrieval of Active Molecules for Similarity Searching using Fingerprints
inferred← citeshttps://doi.org/10.1002/cmdc.200900243openalex-snapshot
Molecular Fingerprint Recombination: Generating Hybrid Fingerprints for Similarity Searching from Different Fingerprint Types
inferred← citeshttps://doi.org/10.1002/cmdc.201000089openalex-snapshot
Rendering Conventional Molecular Fingerprints for Virtual Screening Independent of Molecular Complexity and Size Effects
inferred← citeshttps://doi.org/10.1002/ddr.20407openalex-snapshot
Machine learning in drug discovery and development
inferred← citeshttps://doi.org/10.1002/iub.1863openalex-snapshot
Recent advances for identification of new scaffolds and drug targets for Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1002/jcc.21347openalex-snapshot
Identification of small molecule aggregators from large compound libraries by support vector machines
inferred← citeshttps://doi.org/10.1002/jps.20985openalex-snapshot
Machine learning approaches for predicting compounds that interact with therapeutic and ADMET related proteins
inferred← citeshttps://doi.org/10.1002/minf.200900014openalex-snapshot
Identifying Novel Type ZBGs and Nonhydroxamate HDAC Inhibitors Through a SVM Based Virtual Screening Approach
inferred← citeshttps://doi.org/10.1002/minf.201000019openalex-snapshot
Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization
inferred← citeshttps://doi.org/10.1002/minf.201000050openalex-snapshot
Combination Rules for Group Fusion in Similarity‐Based Virtual Screening
inferred← citeshttps://doi.org/10.1002/minf.201200110openalex-snapshot
Graph‐Based Consensus Clustering for Combining Multiple Clusterings of Chemical Structures
inferred← citeshttps://doi.org/10.1002/minf.201200126openalex-snapshot
Integrated One‐Against‐One Classifiers as Tools for Virtual Screening of Compound Databases: A Case Study with CNS Inhibitors
inferred← citeshttps://doi.org/10.1002/minf.201500004openalex-snapshot
Chemoinformatics at the University of Sheffield 2002–2014
inferred← citeshttps://doi.org/10.1002/minf.201800031openalex-snapshot
Development of Ligand‐based Big Data Deep Neural Network Models for Virtual Screening of Large Compound Libraries
inferred← citeshttps://doi.org/10.1002/minf.202100106openalex-snapshot
Turbo Similarity Searching: Effect of Partial Ranking and Fusion Rules on ChEMBL Database
inferred← citeshttps://doi.org/10.1002/minf.202100264openalex-snapshot
An AI‐based Prediction Model for Drug‐drug Interactions in Osteoporosis and Paget's Diseases from SMILES
inferred← citeshttps://doi.org/10.1002/qsar.200610084openalex-snapshot
Enhancing the Effectiveness of Ligand‐Based Virtual Screening Using Data Fusion
inferred← citeshttps://doi.org/10.1002/qsar.200860155openalex-snapshot
Similarity‐Based Virtual Screening Using Bayesian Inference Network: Enhanced Search Using 2D Fingerprints and Multiple Reference Structures
inferred← citeshttps://doi.org/10.1002/qsar.200960021openalex-snapshot
Prediction of HIV‐1 Protease Inhibitors Using Machine Learning Approaches
inferred← citeshttps://doi.org/10.1002/qsar.200960062openalex-snapshot
Bayesian Inference Network Significantly Improves the Effectiveness of Similarity Searching Using Multiple 2D Fingerprints and Multiple Reference Structures
inferred← citeshttps://doi.org/10.1002/sam.10037openalex-snapshot
Turbo similarity searching: Effect of fingerprint and dataset on virtual‐screening performance
inferred← citeshttps://doi.org/10.1007/978-0-387-30440-3_135openalex-snapshot
Drug Design with Machine Learning
inferred← citeshttps://doi.org/10.1007/978-1-4419-6045-0_19openalex-snapshot
Trends in Chemical Graph Data Mining
inferred← citeshttps://doi.org/10.1007/978-1-4939-2914-6_17openalex-snapshot
Docking and Virtual Screening Strategies for GPCR Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-1-4939-7465-8_11openalex-snapshot
Methods for Virtual Screening of GPCR Targets: Approaches and Challenges
inferred← citeshttps://doi.org/10.1007/978-1-60761-274-2_9openalex-snapshot
Chemogenomic Analysis of Safety Profiling Data
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_5openalex-snapshot
Similarity Searching Using 2D Structural Fingerprints
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_6openalex-snapshot
Predicting the Performance of Fingerprint Similarity Searching
inferred← citeshttps://doi.org/10.1007/978-3-030-29022-1_6openalex-snapshot
Drug Development for Hepatitis C Virus Infection: Machine Learning Applications
inferred← citeshttps://doi.org/10.1007/978-3-319-10226-9_1openalex-snapshot
Introduction to Molecular Similarity and Chemical Space
inferred← citeshttps://doi.org/10.1007/978-3-540-74690-4_64openalex-snapshot
Data Fusion and Auto-fusion for Quantitative Structure-Activity Relationship (QSAR)
inferred← citeshttps://doi.org/10.1007/978-3-642-04031-3_35openalex-snapshot
Enhancing the Effectiveness of Fingerprint-Based Virtual Screening: Use of Turbo Similarity Searching and of Fragment Frequencies of Occurrence
inferred← citeshttps://doi.org/10.1007/978-3-642-35326-0_28openalex-snapshot
Combining Multiple Individual Clusterings of Chemical Structures Using Cluster-Based Similarity Partitioning Algorithm
inferred← citeshttps://doi.org/10.1007/s00894-010-0854-xopenalex-snapshot
Brainstorming: weighted voting prediction of inhibitors for protein targets
inferred← citeshttps://doi.org/10.1007/s10822-006-9096-5openalex-snapshot
Evaluation of machine-learning methods for ligand-based virtual screening
inferred← citeshttps://doi.org/10.1007/s10822-009-9285-0openalex-snapshot
Analysis and use of fragment-occurrence data in similarity-based virtual screening
inferred← citeshttps://doi.org/10.1007/s10822-010-9361-5openalex-snapshot
Successful identification of key chemical structure modifications that lead to improved ADME profiles
inferred← citeshttps://doi.org/10.1007/s10822-012-9543-4openalex-snapshot
Ligand expansion in ligand-based virtual screening using relevance feedback
inferred← citeshttps://doi.org/10.1007/s10822-014-9813-4openalex-snapshot
Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling
inferred← citeshttps://doi.org/10.1007/s10822-021-00383-9openalex-snapshot
LINGO-DL: a text-based approach for molecular similarity searching
inferred← citeshttps://doi.org/10.1007/s10822-021-00440-3openalex-snapshot
Turbo prediction: a new approach for bioactivity prediction
inferred← citeshttps://doi.org/10.1007/s10822-025-00757-3openalex-snapshot
Computational prioritization of multi-target inhibitors: explainable QSAR and docking-based discovery of dual AChE/BACE1 chemotypes
inferred← citeshttps://doi.org/10.1007/s11030-006-9041-5openalex-snapshot
Cheminformatics analysis and learning in a data pipelining environment
inferred← citeshttps://doi.org/10.1007/s11030-021-10264-wopenalex-snapshot
The role of machine learning method in the synthesis and biological ınvestigation of heterocyclic compounds
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12345-5openalex-snapshot
Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching
inferred← citeshttps://doi.org/10.1016/c2014-1-02188-6openalex-snapshot
Comprehensive Medicinal Chemistry III
inferred← citeshttps://doi.org/10.1016/j.artmed.2011.10.005openalex-snapshot
Prediction of human major histocompatibility complex class II binding peptides by continuous kernel discrimination method
inferred← citeshttps://doi.org/10.1016/j.cbpa.2006.06.022openalex-snapshot
Streamlining lead discovery by aligning in silico and high-throughput screening
inferred← citeshttps://doi.org/10.1016/j.chemolab.2012.05.012openalex-snapshot
In silico identification of human pregnane X receptor activators from molecular descriptors by machine learning approaches
inferred← citeshttps://doi.org/10.1016/j.ddtec.2015.07.002openalex-snapshot
Network and systems biology: essential steps in virtualising drug discovery and development
inferred← citeshttps://doi.org/10.1016/j.drudis.2006.10.005openalex-snapshot
Similarity-based virtual screening using 2D fingerprints
inferred← citeshttps://doi.org/10.1016/j.drudis.2018.05.010openalex-snapshot
Machine learning in chemoinformatics and drug discovery
inferred← citeshttps://doi.org/10.1016/j.drudis.2022.05.013openalex-snapshot
Artificial intelligence in virtual screening: Models versus experiments
inferred← citeshttps://doi.org/10.1016/j.ejmech.2011.01.020openalex-snapshot
Exploration of (S)-3-aminopyrrolidine as a potentially interesting scaffold for discovery of novel Abl and PI3K dual inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2011.06.033openalex-snapshot
Virtual lock-and-key approach: The in silico revival of Fischer model by means of molecular descriptors
inferred← citeshttps://doi.org/10.1016/j.eswa.2016.01.051openalex-snapshot
PQSAR: The membrane quantitative structure-activity relationships in cheminformatics
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.2009.01.003openalex-snapshot
A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.06.006openalex-snapshot
Clustering files of chemical structures using the Székely–Rizzo generalization of Ward's method
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.molcata.2009.12.008openalex-snapshot
Virtual screening prediction of new potential organocatalysts for direct aldol reactions
inferred← citeshttps://doi.org/10.1016/j.pharmthera.2017.02.034openalex-snapshot
The impact of in silico screening in the discovery of novel and safer drug candidates
inferred← citeshttps://doi.org/10.1016/j.postharvbio.2015.03.006openalex-snapshot
Fluroxypyr—a potential surrogate of 2,4-dichlorophenoxyacetic acid for retarding calyx senescence in postharvest citrus fruit
inferred← citeshttps://doi.org/10.1016/j.procs.2019.11.145openalex-snapshot
Classification of Cancer Drug Compounds for Radiation Protection Optimization Using CART
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00993openalex-snapshot
Improving Measures of Chemical Structural Similarity Using Machine Learning on Chemical–Genetic Interactions
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00242openalex-snapshot
Differential Multimolecule Fingerprint for Similarity Search─Making Use of Active and Inactive Compound Sets in Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00673openalex-snapshot
Improved Method of Structure-Based Virtual Screening via Interaction-Energy-Based Learning
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c00234openalex-snapshot
Computational Bioactivity Fingerprint Similarities To Navigate the Discovery of Novel Scaffolds
inferred← citeshttps://doi.org/10.1021/acscombsci.9b00166openalex-snapshot
PTML Model of ChEMBL Compounds Assays for Vitamin Derivatives
inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch007openalex-snapshot
Non-Specificity of Drug-Target Interactions – Consequences for Drug Discovery
inferred← citeshttps://doi.org/10.1021/ci0505426openalex-snapshot
Virtual Screening Using Binary Kernel Discrimination: Effect of Noisy Training Data and the Optimization of Performance
inferred← citeshttps://doi.org/10.1021/ci100090popenalex-snapshot
Ligand-Based Virtual Screening Using Bayesian Networks
inferred← citeshttps://doi.org/10.1021/ci1001235openalex-snapshot
Inverse Frequency Weighting of Fragments for Similarity-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci100232hopenalex-snapshot
New Fragment Weighting Scheme for the Bayesian Inference Network in Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci200199uopenalex-snapshot
Large-Scale Similarity Search Profiling of ChEMBL Compound Data Sets
inferred← citeshttps://doi.org/10.1021/ci300442uopenalex-snapshot
Consensus Methods for Combining Multiple Clusterings of Chemical Structures
inferred← citeshttps://doi.org/10.1021/ci300463gopenalex-snapshot
Boosting Virtual Screening Enrichments with Data Fusion: Coalescing Hits from Two-Dimensional Fingerprints, Shape, and Docking
inferred← citeshttps://doi.org/10.1021/ci300547gopenalex-snapshot
Combination of Similarity Rankings Using Data Fusion
inferred← citeshttps://doi.org/10.1021/ci300607ropenalex-snapshot
Bioturbo Similarity Searching: Combining Chemical and Biological Similarity To Discover Structurally Diverse Bioactive Molecules
inferred← citeshttps://doi.org/10.1021/ci4004909openalex-snapshot
Prediction of New Bioactive Molecules using a Bayesian Belief Network
inferred← citeshttps://doi.org/10.1021/ci4005496openalex-snapshot
SABRE: Ligand/Structure-Based Virtual Screening Approach Using Consensus Molecular-Shape Pattern Recognition
inferred← citeshttps://doi.org/10.1021/ci5003872openalex-snapshot
Application of the 4D Fingerprint Method with a Robust Scoring Function for Scaffold-Hopping and Drug Repurposing Strategies
inferred← citeshttps://doi.org/10.1021/ci500410gopenalex-snapshot
Introduction of a Methodology for Visualization and Graphical Interpretation of Bayesian Classification Models
inferred← citeshttps://doi.org/10.1021/ci500540sopenalex-snapshot
Calculation of Substructural Analysis Weights Using a Genetic Algorithm
inferred← citeshttps://doi.org/10.1021/ci500694copenalex-snapshot
Combinatorial Consensus Scoring for Ligand-Based Virtual Fragment Screening: A Comparative Case Study for Serotonin 5-HT3A, Histamine H1, and Histamine H4Receptors
inferred← citeshttps://doi.org/10.1021/ci600186bopenalex-snapshot
Prediction of Multiple Binding Modes of the CDK2 Inhibitors, Anilinopyrazoles, Using the Automated Docking Programs GOLD, FlexX, and LigandFit: An Evaluation of Performance
inferred← citeshttps://doi.org/10.1021/ci6002152openalex-snapshot
Lingos, Finite State Machines, and Fast Similarity Searching
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/ci600342eopenalex-snapshot
Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints
inferred← citeshttps://doi.org/10.1021/ci700086mopenalex-snapshot
Exploring Peptide-likeness of Active Molecules Using 2D Fingerprint Methods
inferred← citeshttps://doi.org/10.1021/ci700120vopenalex-snapshot
MolDiA: A Novel Molecular Diversity Analysis Tool. 1. Principles and Architecture
inferred← citeshttps://doi.org/10.1021/ci700350nopenalex-snapshot
How To Winnow Actives from Inactives: Introducing Molecular Orthogonal Sparse Bigrams (MOSBs) and Multiclass Winnow
inferred← citeshttps://doi.org/10.1021/ci7003626openalex-snapshot
Maximum Common Binding Modes (MCBM): Consensus Docking Scoring Using Multiple Ligand Information and Interaction Fingerprints
inferred← citeshttps://doi.org/10.1021/ci700369eopenalex-snapshot
Indirect Similarity Based Methods for Effective Scaffold-Hopping in Chemical Compounds
inferred← citeshttps://doi.org/10.1021/ci7004498openalex-snapshot
Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping
inferred← citeshttps://doi.org/10.1021/ci800022eopenalex-snapshot
Evaluation of Virtual Screening Performance of Support Vector Machines Trained by Sparsely Distributed Active Compounds
inferred← citeshttps://doi.org/10.1021/ci8000259openalex-snapshot
Quantifying the Relationships among Drug Classes
inferred← citeshttps://doi.org/10.1021/ci8000502openalex-snapshot
Evolving Interpretable Structure−Activity Relationships. 1. Reduced Graph Queries
inferred← citeshttps://doi.org/10.1021/ci800079xopenalex-snapshot
Ligand-Target Prediction Using Winnow and Naive Bayesian Algorithms and the Implications of Overall Performance Statistics
inferred← citeshttps://doi.org/10.1021/ci800157jopenalex-snapshot
Fingerprint Directed Scaffold Hopping for Identification of CCR2 Antagonists
inferred← citeshttps://doi.org/10.1021/ci800292dopenalex-snapshot
A Machine Learning Approach to Weighting Schemes in the Data Fusion of Similarity Coefficients
inferred← citeshttps://doi.org/10.1021/ci900087yopenalex-snapshot
Development of a Fingerprint Reduction Approach for Bayesian Similarity Searching Based on Kullback−Leibler Divergence Analysis
inferred← citeshttps://doi.org/10.1021/ci900135uopenalex-snapshot
Virtual Screening of Abl Inhibitors from Large Compound Libraries by Support Vector Machines
inferred← citeshttps://doi.org/10.1021/ci900159fopenalex-snapshot
Shannon Entropy-Based Fingerprint Similarity Search Strategy
inferred← citeshttps://doi.org/10.1021/ci900204yopenalex-snapshot
LigMatch: A Multiple Structure-Based Ligand Matching Method for 3D Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci900249bopenalex-snapshot
Critical Comparison of Virtual Screening Methods against the MUV Data Set
inferred← citeshttps://doi.org/10.1021/jm060763iopenalex-snapshot
Contribution of Conformer Focusing to the Uncertainty in Predicting Free Energies for Protein−Ligand Binding
inferred← citeshttps://doi.org/10.1021/jm8001058openalex-snapshot
Assessment of Scaffold Hopping Efficiency by Use of Molecular Interaction Fingerprints
inferred← citeshttps://doi.org/10.1038/nbt1284openalex-snapshot
Relating protein pharmacology by ligand chemistry
inferred← citeshttps://doi.org/10.1038/nchembio.2007.53openalex-snapshot
Integrating high-content screening and ligand-target prediction to identify mechanism of action
inferred← citeshttps://doi.org/10.1038/s41589-019-0310-xopenalex-snapshot
Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3
inferred← citeshttps://doi.org/10.1039/9781847558879-00182openalex-snapshot
Probabilistic Approaches in Activity Prediction
inferred← citeshttps://doi.org/10.1039/9781849734912-00050openalex-snapshot
Chemoinformatic Approaches to Target Identification
inferred← citeshttps://doi.org/10.1039/d0mo00129eopenalex-snapshot
DeepSIBA: chemical structure-based inference of biological alterations using deep learning
inferred← citeshttps://doi.org/10.1080/07391102.2012.732341openalex-snapshot
A novel and efficient ligand-based virtual screening approach using the HWZ scoring function and an enhanced shape-density model
inferred← citeshttps://doi.org/10.1080/08927022.2011.616891openalex-snapshot
Identification of DNA adduct formation of small molecules by molecular descriptors and machine learning methods
inferred← citeshttps://doi.org/10.1088/2632-2153/acb900openalex-snapshot
Quantum machine learning framework for virtual screening in drug discovery: a prospective quantum advantage
inferred← citeshttps://doi.org/10.1089/adt.2010.0339openalex-snapshot
Profiling Diverse Compounds by Flux- and Electrophysiology-Based Primary Screens for Inhibition of Human Ether-à-go-go Related Gene Potassium Channels
inferred← citeshttps://doi.org/10.1093/bib/bbab135openalex-snapshot
Systematic comparison of ligand-based and structure-based virtual screening methods on poly (ADP-ribose) polymerase-1 inhibitors
inferred← citeshttps://doi.org/10.1100/2012/410914openalex-snapshot
Ligand-Based Virtual Screening Using Bayesian Inference Network and Reweighted Fragments
inferred← citeshttps://doi.org/10.1101/2022.11.08.515685openalex-snapshot
ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery
inferred← citeshttps://doi.org/10.1109/bibe.2013.6701529openalex-snapshot
Drug screening with Elastic-net multiple kernel learning
inferred← citeshttps://doi.org/10.1109/cdc.2017.8264336openalex-snapshot
A game-theoretic defense against data poisoning attacks in distributed support vector machines
inferred← citeshttps://doi.org/10.1109/icdm.2006.39openalex-snapshot
Comparison of Descriptor Spaces for Chemical Compound Retrieval and Classification
inferred← citeshttps://doi.org/10.1109/icecocs50124.2020.9314576openalex-snapshot
An accuracy Review of Sensors used in Data Fusion process for Flying Ad Hoc Networks (FANETs) Localization
inferred← citeshttps://doi.org/10.1109/icengtechnol.2014.7016794openalex-snapshot
Drug design: The machine learning roles
inferred← citeshttps://doi.org/10.1109/ickea.2017.8169913openalex-snapshot
Voting-based ensemble method for prediction of bioactive molecules
inferred← citeshttps://doi.org/10.1109/infos.2014.7036702openalex-snapshot
Clustering of chemical data sets for drug discovery
inferred← citeshttps://doi.org/10.1111/cbdd.14057openalex-snapshot
Machine learning approaches and their applications in drug discovery and design
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2007.00579.xopenalex-snapshot
A Similarity‐based Data‐fusion Approach to the Visual Characterization and Comparison of Compound Databases
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2009.00930.xopenalex-snapshot
Reduction and Recombination of Fingerprints of Different Design Increase Compound Recall and the Structural Diversity of Hits
inferred← citeshttps://doi.org/10.11113/jt.v63.1166openalex-snapshot
Using Soft Consensus Clustering for Combining Multiple Clusterings of Chemical Structures
inferred← citeshttps://doi.org/10.1117/12.920338openalex-snapshot
An enhancement of Bayesian inference network for ligand-based virtual screening using minifingerprints
inferred← citeshttps://doi.org/10.1134/s1054661825700695openalex-snapshot
Concise Theoretical and Algorithmic Notes on Reachability Queries in Multilayer Graphs
inferred← citeshttps://doi.org/10.1134/s1070363210120248openalex-snapshot
Computational methods and software in computer-aided combinatorial library design
inferred← citeshttps://doi.org/10.1142/9781860948732_0041openalex-snapshot
METHODS FOR EFFECTIVE VIRTUAL SCREENING AND SCAFFOLD-HOPPING IN CHEMICAL COMPOUNDS
inferred← citeshttps://doi.org/10.11606/t.60.2014.tde-31102014-103834openalex-snapshot
Caseína quinase 1 como alvo para o planejamento de fármacos em mal de Alzheimer
inferred← citeshttps://doi.org/10.1177/0165551507084631openalex-snapshot
From chemical documentation to chemoinformatics: 50 years of chemical information science
inferred← citeshttps://doi.org/10.1177/1087057107299427openalex-snapshot
“Plate Cherry Picking”: A Novel Semi-Sequential Screening Paradigm for Cheaper, Faster, Information-Rich Compound Selection
inferred← citeshttps://doi.org/10.1177/1087057111416658openalex-snapshot
Implementing Relevance Feedback in Ligand-Based Virtual Screening Using Bayesian Inference Network
inferred← citeshttps://doi.org/10.1177/2472630320956931openalex-snapshot
Artificial Intelligence Effecting a Paradigm Shift in Drug Development
inferred← citeshttps://doi.org/10.1186/1752-153x-6-139openalex-snapshot
Development and experimental test of support vector machines virtual screening method for searching Src inhibitors from large compound libraries
inferred← citeshttps://doi.org/10.1186/1758-2946-1-5openalex-snapshot
Evaluation of a Bayesian inference network for ligand-based virtual screening
inferred← citeshttps://doi.org/10.1186/1758-2946-1-7openalex-snapshot
Large scale study of multiple-molecule queries
inferred← citeshttps://doi.org/10.1186/1758-2946-3-29openalex-snapshot
Multiple search methods for similarity-based virtual screening: analysis of search overlap and precision
inferred← citeshttps://doi.org/10.1186/1758-2946-4-28openalex-snapshot
Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis
inferred← citeshttps://doi.org/10.1186/1758-2946-4-37openalex-snapshot
Voting-based consensus clustering for combining multiple clusterings of chemical structures
inferred← citeshttps://doi.org/10.1186/1758-2946-6-16openalex-snapshot
Experimental validation of FINDSITEcomb virtual ligand screening results for eight proteins yields novel nanomolar and micromolar binders
inferred← citeshttps://doi.org/10.1186/1758-2946-6-33openalex-snapshot
In Silicotarget fishing: addressing a “Big Data” problem by ligand-based similarity rankings with data fusion
inferred← citeshttps://doi.org/10.1186/s13321-015-0103-5openalex-snapshot
Target enhanced 2D similarity search by using explicit biological activity annotations and profiles
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/10.1186/s13321-021-00499-yopenalex-snapshot
Prediction of activity and selectivity profiles of human Carbonic Anhydrase inhibitors using machine learning classification models
inferred← citeshttps://doi.org/10.12688/f1000research.11905.1openalex-snapshot
Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria
inferred← citeshttps://doi.org/10.14279/depositonce-3309openalex-snapshot
Novel Machine Learning Methods for Computational Chemistry
inferred← citeshttps://doi.org/10.1504/ijcbdd.2014.058584openalex-snapshot
Combining multiple clusterings of chemical structures using cluster-based similarity partitioning algorithm
inferred← citeshttps://doi.org/10.1517/17460441.2.1.37openalex-snapshot
Combining ligand-based and structure-based drug design in the virtual screening arena
inferred← citeshttps://doi.org/10.1517/17460441.2.4.423openalex-snapshot
Chemical similarity searches: when is complexity justified?
inferred← citeshttps://doi.org/10.1517/17460441.2010.486830openalex-snapshot
Advances in 2D fingerprint similarity searching
inferred← citeshttps://doi.org/10.1517/17460441.2011.563297openalex-snapshot
In silicoscreening strategies for novel inhibitors of parasitic diseases
inferred← citeshttps://doi.org/10.1517/17460441.2016.1117070openalex-snapshot
An overview of molecular fingerprint similarity search in virtual screening
inferred← citeshttps://doi.org/10.1517/17460441.3.9.1011openalex-snapshot
Virtual screening of chemical libraries for drug discovery
inferred← citeshttps://doi.org/10.17615/da0x-y275openalex-snapshot
Evolution and Prevention of Antibiotic Resistance: Small Molecule Inhibitors of Bacterial Recombination Enzymes
inferred← citeshttps://doi.org/10.17863/cam.36962openalex-snapshot
INTEGRATING CHEMICAL, BIOLOGICAL AND PHYLOGENETIC SPACES OF AFRICAN NATURAL PRODUCTS TO UNDERSTAND THEIR THERAPEUTIC ACTIVITY
inferred← citeshttps://doi.org/10.2174/0115701786267754231114064015openalex-snapshot
Harnessing Computational Modeling for Efficient Drug Design Strategies
inferred← citeshttps://doi.org/10.2174/09298673130110openalex-snapshot
Multi-Aspect Candidates for Repositioning: Data Fusion Methods Using Heterogeneous Information Sources
inferred← citeshttps://doi.org/10.2174/1874844901603010099openalex-snapshot
The Effect of Adding Indirect Relationship to Turbo Similarity Searching
inferred← citeshttps://doi.org/10.21786/bbrc/14.7.95openalex-snapshot
Implementation of Digital Micro Fluidic Biochip with Machine Learning for Drug Development
inferred← citeshttps://doi.org/10.3233/jifs-169596openalex-snapshot
Bioactive molecule prediction using majority voting-based ensemble method
inferred← citeshttps://doi.org/10.3389/fphar.2019.01675openalex-snapshot
Applying Machine Learning to Ultrafast Shape Recognition in Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.3389/fsysb.2023.1229532openalex-snapshot
Systems biology platform for efficient development and translation of multitargeted therapeutics
inferred← citeshttps://doi.org/10.3390/mol2net-03-05043openalex-snapshot
New Microbiological and Pharmacokinetic models
inferred← citeshttps://doi.org/10.3390/molecules21040476openalex-snapshot
Adapting Document Similarity Measures for Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.3390/molecules21080983openalex-snapshot
Bioactive Molecule Prediction Using Extreme Gradient Boosting
inferred← citeshttps://doi.org/10.3390/molecules22101777openalex-snapshot
A Systematic Review of Computational Drug Discovery, Development, and Repurposing for Ebola Virus Disease Treatment
inferred← citeshttps://doi.org/10.3390/molecules24132414openalex-snapshot
A Ligand-Based Virtual Screening Method Using Direct Quantification of Generalization Ability
inferred← citeshttps://doi.org/10.3390/ph4091236openalex-snapshot
Target Profile Prediction and Practical Evaluation of a Biginelli-Type Dihydropyrimidine Compound Library
inferred← citeshttps://doi.org/10.3844/ajassp.2011.368.373openalex-snapshot
An Enhancement of Bayesian Inference Network for Ligand-Based Virtual Screening using Features Selection
inferred← citeshttps://doi.org/10.4155/fmc.11.3openalex-snapshot
Graph-Based Similarity Concepts in Virtual Screening
inferred← citeshttps://doi.org/10.4155/fmc.14.4openalex-snapshot
Early Repositioning Through Compound Set Enrichment Analysis: A Knowledge-Recycling Strategy
inferred← citeshttps://doi.org/10.5120/2386-3158openalex-snapshot
Ligandbased Virtual screening using Fuzzy Correlation Coefficient
inferred← citeshttps://doi.org/10.53879/id.58.12.12316openalex-snapshot
USE OF ARTIFICIAL INTELLIGENCE IN IN SILICO DRUG DISCOVERY OF PHARMACEUTICALS
inferred← citeshttps://doi.org/10.5935/1984-6835.20120055openalex-snapshot
Virtual Screening Strategies in Drug Design
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.14175727openalex-snapshot
Additional file 4 of Prediction of activity and selectivity profiles of human Carbonic Anhydrase inhibitors using machine learning classification models
inferred← citeshttps://doi.org/10.9734/acsj/2014/10175openalex-snapshot
Molecular Similarity Searching Method Based on Adaptive IR Technique
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.