On the public citation graph
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
0 signed · 423 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known work and none has been retracted — and get a dated CiteStamped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/aris.1440400120openalex-snapshot
Formal concept analysis in information science
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.200800408openalex-snapshot
Improving the Search Performance of Extended Connectivity Fingerprints through Activity‐Oriented Feature Filtering and Application of a Bit‐Density‐Dependent Similarity Function
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.19890080207openalex-snapshot
Comparison of Fragment Weighting Schemes for Substructural Analysis
inferredcites →https://doi.org/10.1002/qsar.200610091openalex-snapshot
Scaffold‐Hopping: How Far Can You Jump?
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/10.1007/978-1-4757-3264-1openalex-snapshot
The Nature of Statistical Learning Theory
inferredcites →https://doi.org/10.1007/s10822-004-4067-1openalex-snapshot
Measuring CAMD technique performance: A virtual screening case study in the design of validation experiments
inferredcites →https://doi.org/10.1007/s10822-007-9113-3openalex-snapshot
Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds
inferredcites →https://doi.org/10.1007/s10822-007-9150-yopenalex-snapshot
Effects of inductive bias on computational evaluations of ligand-based modeling and on drug discovery
inferredcites →https://doi.org/10.1007/s10822-007-9167-2openalex-snapshot
Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?
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/s10822-008-9181-zopenalex-snapshot
Managing bias in ROC curves
inferredcites →https://doi.org/10.1007/s10822-008-9196-5openalex-snapshot
Recommendations for evaluation of computational methods
inferredcites →https://doi.org/10.1021/ci0001482openalex-snapshot
Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening
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/ci000397qopenalex-snapshot
Prediction of Biological Activity for High-Throughput Screening Using Binary Kernel Discrimination
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/ci025620topenalex-snapshot
Active Learning with Support Vector Machines in the Drug Discovery Process
inferredcites →https://doi.org/10.1021/ci030287uopenalex-snapshot
Profile Scaling Increases the Similarity Search Performance of Molecular Fingerprints Containing Numerical Descriptors and Structural Keys
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/ci0496144openalex-snapshot
Analysis of Data Fusion Methods in Virtual Screening: Similarity and Group Fusion
inferredcites →https://doi.org/10.1021/ci049615wopenalex-snapshot
Analysis of Data Fusion Methods in Virtual Screening: Theoretical Model
inferredcites →https://doi.org/10.1021/ci049641uopenalex-snapshot
Virtual Screening of Molecular Databases Using a Support Vector Machine
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/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/ci050296yopenalex-snapshot
The Use of Consensus Scoring in Ligand-Based Virtual Screening
inferredcites →https://doi.org/10.1021/ci050367topenalex-snapshot
Collaborative Filtering on a Family of Biological Targets
inferredcites →https://doi.org/10.1021/ci050520jopenalex-snapshot
Random Forest Prediction of Mutagenicity from Empirical Physicochemical Descriptors
inferredcites →https://doi.org/10.1021/ci060013hopenalex-snapshot
R-NN Curves: An Intuitive Approach to Outlier Detection Using a Distance Based Method
inferredcites →https://doi.org/10.1021/ci060155bopenalex-snapshot
Novel 2D Fingerprints for Ligand-Based Virtual Screening
inferredcites →https://doi.org/10.1021/ci060164kopenalex-snapshot
Random Forest Models To Predict Aqueous Solubility
inferredcites →https://doi.org/10.1021/ci600289vopenalex-snapshot
Virtual Screening of Chinese Herbs with Random Forest
inferredcites →https://doi.org/10.1021/ci6003493openalex-snapshot
Measuring CAMD Technique Performance. 2. How “Druglike” Are Drugs? Implications of Random Test Set Selection Exemplified Using Druglikeness Classification Models
inferredcites →https://doi.org/10.1021/ci600358fopenalex-snapshot
Bounds and Algorithms for Fast Exact Searches of Chemical Fingerprints in Linear and Sublinear Time
inferredcites →https://doi.org/10.1021/ci600397popenalex-snapshot
One- to Four-Dimensional Kernels for Virtual Screening and the Prediction of Physical, Chemical, and Biological Properties
inferredcites →https://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
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/ci7000204openalex-snapshot
Library Fingerprints: A Novel Approach to the Screening of Virtual Libraries
inferredcites →https://doi.org/10.1021/ci700052xopenalex-snapshot
Comparison of Topological, Shape, and Docking Methods in Virtual Screening
inferredcites →https://doi.org/10.1021/ci700087vopenalex-snapshot
Prediction of Ion Channel Activity Using Binary Kernel Discrimination
inferredcites →https://doi.org/10.1021/ci700099uopenalex-snapshot
Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial Statistics
inferredcites →https://doi.org/10.1021/ci700107yopenalex-snapshot
A Large Descriptor Set and a Probabilistic Kernel-Based Classifier Significantly Improve Druglikeness Classification
inferredcites →https://doi.org/10.1021/ci700200nopenalex-snapshot
Lossless Compression of Chemical Fingerprints Using Integer Entropy Codes Improves Storage and Retrieval
inferredcites →https://doi.org/10.1021/ci700274ropenalex-snapshot
Kernel Approach to Molecular Similarity Based on Iterative Graph Similarity
inferredcites →https://doi.org/10.1021/ci7003253openalex-snapshot
Naïve Bayes Classification Using 2D Pharmacophore Feature Triplet Vectors
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/ci700350nopenalex-snapshot
How To Winnow Actives from Inactives: Introducing Molecular Orthogonal Sparse Bigrams (MOSBs) and Multiclass Winnow
inferredcites →https://doi.org/10.1021/ci700369eopenalex-snapshot
Indirect Similarity Based Methods for Effective Scaffold-Hopping in Chemical Compounds
inferredcites →https://doi.org/10.1021/ci700418fopenalex-snapshot
Scaffold Hopping in Drug Discovery Using Inductive Logic Programming
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/ci700461sopenalex-snapshot
Support-Vector-Machine-Based Ranking Significantly Improves the Effectiveness of Similarity Searching Using 2D Fingerprints and Multiple Reference Compounds
inferredcites →https://doi.org/10.1021/ci7004753openalex-snapshot
Predictive Activity Profiling of Drugs by Topological-Fragment-Spectra-Based Support Vector Machines
inferredcites →https://doi.org/10.1021/ci800022eopenalex-snapshot
Evaluation of Virtual Screening Performance of Support Vector Machines Trained by Sparsely Distributed Active Compounds
inferredcites →https://doi.org/10.1021/ci800076sopenalex-snapshot
Speeding Up Chemical Database Searches Using a Proximity Filter Based on the Logical Exclusive OR
inferredcites →https://doi.org/10.1021/ci800079xopenalex-snapshot
Ligand-Target Prediction Using Winnow and Naive Bayesian Algorithms and the Implications of Overall Performance Statistics
inferredcites →https://doi.org/10.1021/ci800144yopenalex-snapshot
Molecule Kernels: A Descriptor- and Alignment-Free Quantitative Structure–Activity Relationship Approach
inferredcites →https://doi.org/10.1021/ci800164uopenalex-snapshot
Practical Outcomes of Applying Ensemble Machine Learning Classifiers to High-Throughput Screening (HTS) Data Analysis and Screening
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/ci800229qopenalex-snapshot
Ligand-Target Interaction-Based Weighting of Substructures for Virtual Screening
inferredcites →https://doi.org/10.1021/ci800249sopenalex-snapshot
How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space
inferredcites →https://doi.org/10.1021/ci800325vopenalex-snapshot
Compressed Binary Bit Trees: A New Data Structure For Accelerating Database Searching
inferredcites →https://doi.org/10.1021/ci800374hopenalex-snapshot
Modified Particle Swarm Optimization Algorithm for Adaptively Configuring Globally Optimal Classification and Regression Trees
inferredcites →https://doi.org/10.1021/ci800387zopenalex-snapshot
SVM Model for Virtual Screening of Lck Inhibitors
inferredcites →https://doi.org/10.1021/ci8003978openalex-snapshot
Better than Random? The Chemotype Enrichment Problem
inferredcites →https://doi.org/10.1021/ci800426uopenalex-snapshot
Chemoinformatic Analysis of Combinatorial Libraries, Drugs, Natural Products, and Molecular Libraries Small Molecule Repository
inferredcites →https://doi.org/10.1021/ci8004379openalex-snapshot
Influence Relevance Voting: An Accurate And Interpretable Virtual High Throughput Screening Method
inferredcites →https://doi.org/10.1021/ci800441copenalex-snapshot
Searching for Target-Selective Compounds Using Different Combinations of Multiclass Support Vector Machine Ranking Methods, Kernel Functions, and Fingerprint Descriptors
inferredcites →https://doi.org/10.1021/ci900004aopenalex-snapshot
Ligand Prediction from Protein Sequence and Small Molecule Information Using Support Vector Machines and Fingerprint Descriptors
inferredcites →https://doi.org/10.1021/ci900046uopenalex-snapshot
Bayesian Model Averaging for Ligand Discovery
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/ci900092yopenalex-snapshot
Using Tversky Similarity Searches for Core Hopping: Finding the Needles in the Haystack
inferredcites →https://doi.org/10.1021/ci900095vopenalex-snapshot
Molecular Formal Concept Analysis for Compound Selectivity Profiling in Biologically Annotated Databases
inferredcites →https://doi.org/10.1021/ci900133jopenalex-snapshot
An Intersection Inequality Sharper than the Tanimoto Triangle Inequality for Efficiently Searching Large Databases
inferredcites →https://doi.org/10.1021/ci900135uopenalex-snapshot
Virtual Screening of Abl Inhibitors from Large Compound Libraries by Support Vector Machines
inferredcites →https://doi.org/10.1021/ci900249bopenalex-snapshot
Critical Comparison of Virtual Screening Methods against the MUV Data Set
inferredcites →https://doi.org/10.1021/ci9002624openalex-snapshot
Ligand Prediction for Orphan Targets Using Support Vector Machines and Various Target-Ligand Kernels Is Dominated by Nearest Neighbor Effects
inferredcites →https://doi.org/10.1021/ci950169+openalex-snapshot
Stigmata: An Algorithm To Determine Structural Commonalities in Diverse Datasets
inferredcites →https://doi.org/10.1021/ci960090kopenalex-snapshot
Chemical Fragment Generation and Clustering Software
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1023/a:1021271615909openalex-snapshot
Maximum common subgraph isomorphism algorithms for the matching of chemical structures
inferredcites →https://doi.org/10.1037/h0042519openalex-snapshot
The perceptron: A probabilistic model for information storage and organization in the brain.
inferredcites →https://doi.org/10.1038/nature03197openalex-snapshot
Virtual screening of chemical libraries
inferredcites →https://doi.org/10.1038/nrd1799openalex-snapshot
Computer-based de novo design of drug-like molecules
inferredcites →https://doi.org/10.1039/b409865jopenalex-snapshot
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
inferredcites →https://doi.org/10.1093/bioinformatics/btn409openalex-snapshot
Protein-ligand interaction prediction: an improved chemogenomics approach
inferredcites →https://doi.org/10.1093/comjnl/45.6.631openalex-snapshot
RASCAL: Calculation of Graph Similarity using Maximum Common Edge Subgraphs
inferredcites →https://doi.org/10.1111/j.1747-0285.2007.00554.xopenalex-snapshot
Methods for Computer‐aided Chemical Biology. Part 1: Design of a Benchmark System for the Evaluation of Compound Selectivity
inferredcites →https://doi.org/10.1111/j.1747-0285.2007.00555.xopenalex-snapshot
Methods for Computer‐aided Chemical Biology. Part 2: Evaluation of Compound Selectivity Using 2D Molecular Fingerprints
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
inferredcites →https://doi.org/10.1111/j.1747-0285.2008.00670.xopenalex-snapshot
Methods for Computer‐Aided Chemical Biology. Part 3: Analysis of Structure–Selectivity Relationships through Single‐ or Dual‐Step Selectivity Searching and Bayesian Classification
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
inferredcites →https://doi.org/10.1111/j.1747-0285.2009.00890.xopenalex-snapshot
Three‐Dimensional Protein–Ligand Interaction Scaling of Two‐Dimensional Fingerprints
inferredcites →https://doi.org/10.1517/17460440802536496openalex-snapshot
Computational approaches in chemogenomics and chemical biology: current and future impact on drug discovery
inferredcites →https://doi.org/10.2174/138955706778742768openalex-snapshot
On Scaffolds and Hopping in Medicinal Chemistry
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9781118618110.ch16openalex-snapshot
Structure–Activity Relationship Data Analysis: Activity Landscapes and Activity Cliffs
inferred← citeshttps://doi.org/10.1002/9781118742785.ch10openalex-snapshot
EXPLORATION OF STRUCTURE–ACTIVITY RELATIONSHIPS (SARs) AND TRANSFER OF KEY ELEMENTS IN LEAD OPTIMIZATION
inferred← citeshttps://doi.org/10.1002/9781394234196.ch8openalex-snapshot
Data Processing Method for AI‐Driven Predictive Models for CNS Drug Discovery
inferred← citeshttps://doi.org/10.1002/9781394249190.ch7openalex-snapshot
In SilicoModeling and Drug Design
inferred← citeshttps://doi.org/10.1002/9783527665143.ch06openalex-snapshot
Similarity‐Based Scaffold Hopping Using 2D Fingerprints
inferred← citeshttps://doi.org/10.1002/9783527801718.ch10openalex-snapshot
Bioinspiration from Marine Scaffolds
inferred← citeshttps://doi.org/10.1002/cem.2994openalex-snapshot
Mapping of Activity through Dichotomic Scores (MADS): A new chemoinformatic approach to detect activity‐rich structural regions
inferred← citeshttps://doi.org/10.1002/cmdc.201000272openalex-snapshot
Structural and Potency Relationships between Scaffolds of Compounds Active against Human Targets
inferred← citeshttps://doi.org/10.1002/jcc.23438openalex-snapshot
GalaxyDock2: Protein–ligand docking using beta‐complex and global optimization
inferred← citeshttps://doi.org/10.1002/jcc.23974openalex-snapshot
Fragment-based similarity searching with infinite color space
inferred← citeshttps://doi.org/10.1002/med.21764openalex-snapshot
Artificial intelligence and machine learning‐aided drug discovery in central nervous system diseases: State‐of‐the‐arts and future directions
inferred← citeshttps://doi.org/10.1002/minf.201100058openalex-snapshot
Probabilistic Substructure Mining From Small‐Molecule Screens
inferred← citeshttps://doi.org/10.1002/minf.201200120openalex-snapshot
Activity Landscapes, Information Theory, and Structure – Activity Relationships
inferred← citeshttps://doi.org/10.1002/minf.201300101openalex-snapshot
CompoundProtein Interaction Prediction Within Chemogenomics: Theoretical Concepts, Practical Usage, and Future Directions
inferred← citeshttps://doi.org/10.1002/minf.201400170openalex-snapshot
Virtual Screening for HIV Protease Inhibitors Using a Novel Database Filtering Procedure
inferred← citeshttps://doi.org/10.1002/minf.202300120openalex-snapshot
Development of novel ligands against SARS‐CoV‐2 Mpro enzyme: an in silico and in vitro Study
inferred← citeshttps://doi.org/10.1002/minf.70051openalex-snapshot
MSI: A Mahalanobis‐Based Molecular Similarity Index for High‐Dimensional Embeddings
inferred← citeshttps://doi.org/10.1002/widm.26openalex-snapshot
Similarity‐based data mining in files of two‐dimensional chemical structures using fingerprint measures of molecular resemblance
inferred← citeshttps://doi.org/10.1007/7355_2015_5001openalex-snapshot
Anti-HIV Agents: Current Status and Recent Trends
inferred← citeshttps://doi.org/10.1007/7355_2016_24openalex-snapshot
Integration on Ligand and Structure Based Approaches in GPCRs
inferred← citeshttps://doi.org/10.1007/7355_2021_130openalex-snapshot
Ligand- and Structure-Based Virtual Screening in Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-1-4939-6613-4_14openalex-snapshot
Compound Data Mining for Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-1-4939-6783-4_5openalex-snapshot
Structure-Based Virtual Screening
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/10.1007/978-1-4939-7756-7_16openalex-snapshot
Automated Inference of Chemical Discriminants of Biological Activity
inferred← citeshttps://doi.org/10.1007/978-1-4939-8639-2_5openalex-snapshot
Impact of Molecular Descriptors on Computational Models
inferred← citeshttps://doi.org/10.1007/978-1-62703-342-8_1openalex-snapshot
Virtual Screening in Drug Design
inferred← citeshttps://doi.org/10.1007/978-3-030-18375-2_11openalex-snapshot
Molecular Modeling and Drug Design Techniques in Microbial Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-3-030-37221-7_17openalex-snapshot
Interactive Visualization Interfaces for Big Data Analysis Using Combination of Dimensionality Reduction Methods: A Brief Review
inferred← citeshttps://doi.org/10.1007/978-3-030-62226-8_16openalex-snapshot
Key Aspects for Achieving Hits by Virtual Screening Studies
inferred← citeshttps://doi.org/10.1007/978-3-030-71975-3_10openalex-snapshot
In Silico Modeling of Anticancer Drugs: Recent Advances
inferred← citeshttps://doi.org/10.1007/978-3-319-08156-4_26openalex-snapshot
Orphan Drug Legislation with Data Fusion Rules Using Multiple Fingerprints Measurements
inferred← citeshttps://doi.org/10.1007/978-3-319-10226-9_1openalex-snapshot
Introduction to Molecular Similarity and Chemical Space
inferred← citeshttps://doi.org/10.1007/978-3-319-11310-4_34openalex-snapshot
An Orphan Drug Legislation System
inferred← citeshttps://doi.org/10.1007/978-3-319-16480-9_63openalex-snapshot
DIA-DB: A Web-Accessible Database for the Prediction of Diabetes Drugs
inferred← citeshttps://doi.org/10.1007/978-3-642-29066-4_3openalex-snapshot
Optimizing the Edge Weights in Optimal Assignment Methods for Virtual Screening with Particle Swarm Optimization
inferred← citeshttps://doi.org/10.1007/978-981-10-7242-0_22openalex-snapshot
Prediction of New Bioactive Molecules of Chemical Compound Using Boosting Ensemble Methods
inferred← citeshttps://doi.org/10.1007/s10822-011-9436-yopenalex-snapshot
Visualisation and subsets of the chemical universe database GDB-13 for virtual screening
inferred← citeshttps://doi.org/10.1007/s10822-011-9437-xopenalex-snapshot
Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem
inferred← citeshttps://doi.org/10.1007/s10822-012-9603-9openalex-snapshot
Systematic assessment of scaffold distances in ChEMBL: prioritization of compound data sets for scaffold hopping analysis in virtual screening
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/s10822-015-9832-9openalex-snapshot
Introducing the ‘active search’ method for iterative virtual screening
inferred← citeshttps://doi.org/10.1007/s10822-018-0128-8openalex-snapshot
Exploring ensembles of bioactive or virtual analogs of X-ray ligands for shape similarity searching
inferred← citeshttps://doi.org/10.1007/s10822-019-00218-8openalex-snapshot
Evaluation of different virtual screening strategies on the basis of compound sets with characteristic core distributions and dissimilarity relationships
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/s10822-022-00444-7openalex-snapshot
Extended continuous similarity indices: theory and application for QSAR descriptor selection
inferred← citeshttps://doi.org/10.1007/s10822-024-00561-5openalex-snapshot
On the relevance of query definition in the performance of 3D ligand-based virtual screening
inferred← citeshttps://doi.org/10.1007/s10822-026-00923-1openalex-snapshot
AI-driven drug design: a comprehensive review
inferred← citeshttps://doi.org/10.1007/s11030-018-9894-4openalex-snapshot
Three-dimensional descriptors for aminergic GPCRs: dependence on docking conformation and crystal structure
inferred← citeshttps://doi.org/10.1007/s11030-021-10274-8openalex-snapshot
Recent trends in artificial intelligence-driven identification and development of anti-neurodegenerative therapeutic agents
inferred← citeshttps://doi.org/10.1007/s11030-023-10724-5openalex-snapshot
Multivariate QSAR, similarity search and ADMET studies based in a set of methylamine derivatives described as dopamine transporter inhibitors
inferred← citeshttps://doi.org/10.1007/s13238-021-00885-0openalex-snapshot
Drug target inference by mining transcriptional data using a novel graph convolutional network framework
inferred← citeshttps://doi.org/10.1007/s40203-021-00081-2openalex-snapshot
Identification of immucillin analogue natural compounds to inhibit Helicobacter pylori MTAN through high throughput virtual screening and molecular dynamics simulation
inferred← citeshttps://doi.org/10.1007/s41060-017-0064-zopenalex-snapshot
Efficient identification of Tanimoto nearest neighbors
inferred← citeshttps://doi.org/10.1007/s42485-021-00070-1openalex-snapshot
Harnessing the potential of omics for prevention and management of the complex crop plant’s diseases
inferred← citeshttps://doi.org/10.1016/b978-0-12-417205-0.00006-7openalex-snapshot
In Silico Screening
inferred← citeshttps://doi.org/10.1016/b978-0-12-817592-7.00027-7openalex-snapshot
Computational methods and tools for sustainable and green approaches in drug discovery
inferred← citeshttps://doi.org/10.1016/b978-0-12-821092-5.00004-8openalex-snapshot
Integrated machine learning framework for computer-aided chemical product design
inferred← citeshttps://doi.org/10.1016/b978-0-12-821748-1.00006-3openalex-snapshot
Advanced approaches and in silico tools of chemoinformatics in drug designing
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00112-4openalex-snapshot
Equilibrium and Nonequilibrium Methods for Free-Energy Calculations With Molecular Dynamics
inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00024-2openalex-snapshot
Biomolecular Talks—Part 2: Applications and Challenges of Molecular Docking Approaches
inferred← citeshttps://doi.org/10.1016/b978-0-323-89925-3.00002-2openalex-snapshot
General considerations on artificial intelligence
inferred← citeshttps://doi.org/10.1016/b978-0-443-16164-3.00024-8openalex-snapshot
Computational methods and tools for sustainable and green approaches in drug discovery
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00006-6openalex-snapshot
Modeling protein flexibility in molecular docking
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00045-5openalex-snapshot
Large chemical spaces—Modeling and searching of large chemical spaces
inferred← citeshttps://doi.org/10.1016/b978-0-444-63683-6.00008-3openalex-snapshot
Molecular Design in the Pharmaceutical Industries
inferred← citeshttps://doi.org/10.1016/b978-1-60805-865-5.50004-6openalex-snapshot
Recent advances in the discovery and development of protein- protein interaction modulators by virtual screening
inferred← citeshttps://doi.org/10.1016/b978-1-68108-198-4.50005-9openalex-snapshot
The Use of Weighted 2D Fingerprints in Similarity-Based Virtual Screening
inferred← citeshttps://doi.org/10.1016/bs.apha.2025.01.006openalex-snapshot
Innovative computational approaches in drug discovery and design
inferred← citeshttps://doi.org/10.1016/j.ailsci.2023.100065openalex-snapshot
An improved 3D quantitative structure-activity relationships (QSAR) of molecules with CNN-based partial least squares model
inferred← citeshttps://doi.org/10.1016/j.apsb.2021.09.027openalex-snapshot
Free energy perturbation (FEP)-guided scaffold hopping
inferred← citeshttps://doi.org/10.1016/j.bcp.2011.07.061openalex-snapshot
What we have learned from crystal structures of proteins to receptor function
inferred← citeshttps://doi.org/10.1016/j.biopha.2024.116785openalex-snapshot
Monastrol suppresses invasion and metastasis in human colorectal cancer cells by targeting fascin independent of kinesin-Eg5 pathway
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.03.017openalex-snapshot
Cluster analysis of the DrugBank chemical space using molecular quantum numbers
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.03.030openalex-snapshot
Chemoinformatics: A view of the field and current trends in method development
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.09.045openalex-snapshot
Discovery of new non-steroidal FXR ligands via a virtual screening workflow based on Phase shape and induced fit docking
inferred← citeshttps://doi.org/10.1016/j.bmcl.2015.03.049openalex-snapshot
Fingerprint-based consensus virtual screening towards structurally new 5-HT6R ligands
inferred← citeshttps://doi.org/10.1016/j.bmcl.2017.07.035openalex-snapshot
Pocket detection and interaction-weighted ligand-similarity search yields novel high-affinity binders for Myocilin-OLF, a protein implicated in glaucoma
inferred← citeshttps://doi.org/10.1016/j.cbpa.2011.02.021openalex-snapshot
The role of computational methods in the identification of bioactive compounds
inferred← citeshttps://doi.org/10.1016/j.cemconres.2020.106173openalex-snapshot
Cheminformatics for accelerated design of chemical admixtures
inferred← citeshttps://doi.org/10.1016/j.chembiol.2011.12.007openalex-snapshot
Established and Emerging Trends in Computational Drug Discovery in the Structural Genomics Era
inferred← citeshttps://doi.org/10.1016/j.chemolab.2013.08.003openalex-snapshot
A multidimensional analysis of machine learning methods performance in the classification of bioactive compounds
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2020.107367openalex-snapshot
Similar, or dissimilar, that is the question. How different are methods for comparison of compounds similarity?
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2021.104851openalex-snapshot
In silico methods and tools for drug discovery
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2018.04.018openalex-snapshot
A machine learning based computer-aided molecular design/screening methodology for fragrance molecules
inferred← citeshttps://doi.org/10.1016/j.csbj.2021.06.034openalex-snapshot
Structure-based in silico approaches for drug discovery against Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1016/j.csbj.2022.10.005openalex-snapshot
Generation of new inhibitors of selected cytochrome P450 subtypes– In silico study
inferred← citeshttps://doi.org/10.1016/j.ddtec.2012.06.003openalex-snapshot
Molecular crime scene investigation – dusting for fingerprints
inferred← citeshttps://doi.org/10.1016/j.drudis.2011.02.011openalex-snapshot
State-of-the-art in ligand-based virtual screening
inferred← citeshttps://doi.org/10.1016/j.drudis.2012.07.016openalex-snapshot
Graph mining: procedure, application to drug discovery and recent advances
inferred← citeshttps://doi.org/10.1016/j.drudis.2014.10.012openalex-snapshot
Machine-learning approaches in drug discovery: methods and applications
inferred← citeshttps://doi.org/10.1016/j.drudis.2020.07.010openalex-snapshot
Interfering with S100B–effector protein interactions for cancer therapy
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.01.048openalex-snapshot
Optimizing TRPM4 inhibitors in the MHFP6 chemical space
inferred← citeshttps://doi.org/10.1016/j.ejps.2022.106324openalex-snapshot
CADD, AI and ML in drug discovery: A comprehensive review
inferred← citeshttps://doi.org/10.1016/j.energy.2022.124993openalex-snapshot
Multi-step ahead forecasting of daily urban gas load in Chengdu using a Tanimoto kernel-based NAR model and Whale optimization
inferred← citeshttps://doi.org/10.1016/j.ijleo.2020.165438openalex-snapshot
A new dorsal hand vein authentication system based on fractal dimension box counting method
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2021.120486openalex-snapshot
Bitter taste in silico: A review on virtual ligand screening and characterization methods for TAS2R-bitterant interactions
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2022.122263openalex-snapshot
Premexotac: Machine learning bitterants predictor for advancing pharmaceutical development
inferred← citeshttps://doi.org/10.1016/j.jmb.2020.07.003openalex-snapshot
Virtual Screening of Human Class-A GPCRs Using Ligand Profiles Built on Multiple Ligand–Receptor Interactions
inferred← citeshttps://doi.org/10.1016/j.neo.2015.08.009openalex-snapshot
Identification of a Selective G1-Phase Benzimidazolone Inhibitor by a Senescence-Targeted Virtual Screen Using Artificial Neural Networks
inferred← citeshttps://doi.org/10.1016/j.pestbp.2026.107190openalex-snapshot
Pharmaceutical-inspired insecticide discovery: Artificial intelligence, chemoinformatics, and target-based design for next-generation insect control
inferred← citeshttps://doi.org/10.1016/j.pharma.2016.03.006openalex-snapshot
Combining bioinformatics, chemoinformatics and experimental approaches to design chemical probes: Applications in the field of blood coagulation
inferred← citeshttps://doi.org/10.1016/j.phymed.2021.153482openalex-snapshot
Induction of stress resistance and extension of lifespan in Chaenorhabditis elegans serotonin-receptor knockout strains by withanolide A
inferred← citeshttps://doi.org/10.1016/j.sjbs.2021.05.050openalex-snapshot
Antipyretic activity of Caesalpinia digyna (Rottl.) leaves extract along with phytoconstituent’s binding affinity to COX-1, COX-2, and mPGES-1 receptors: In vivo and in silico approaches
inferred← citeshttps://doi.org/10.1016/j.virol.2022.02.006openalex-snapshot
Drug repurposing through virtual screening and in vitro validation identifies tigecycline as a novel putative HCV polymerase inhibitor
inferred← citeshttps://doi.org/10.1016/j.xcrp.2022.101161openalex-snapshot
An intrinsically disordered antimicrobial peptide dendrimer from stereorandomized virtual screening
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.07.007openalex-snapshot
Hierarchical virtual screening approaches in small molecule drug discovery
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.11.010openalex-snapshot
Virtual screening in small molecule discovery for epigenetic targets
inferred← citeshttps://doi.org/10.1016/s0079-6468(10)49004-9openalex-snapshot
Computational Analysis of Structure–Activity Relationships
inferred← citeshttps://doi.org/10.1017/s0031182013001571openalex-snapshot
Novel inhibitors of the Plasmodium falciparum electron transport chain
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00113openalex-snapshot
Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00912openalex-snapshot
Evaluating Scalable Supervised Learning for Synthesize-on-Demand Chemical Libraries
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00136openalex-snapshot
AutoDock-SS: AutoDock for Multiconformational Ligand-Based Virtual Screening
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.5b00684openalex-snapshot
Knowledge-Based Methods To Train and Optimize Virtual Screening Ensembles
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00064openalex-snapshot
Protease Inhibitors in View of Peptide Substrate Databases
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00163openalex-snapshot
PL-PatchSurfer2: Improved Local Surface Matching-Based Virtual Screening Method That Is Tolerant to Target and Ligand Structure Variation
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00426openalex-snapshot
Creating the New from the Old: Combinatorial Libraries Generation with Machine-Learning-Based Compound Structure Optimization
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00491openalex-snapshot
Computational Multitarget Drug Design
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.7b00088openalex-snapshot
Influence of Varying Training Set Composition and Size on Support Vector Machine-Based Prediction of Active Compounds
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00536openalex-snapshot
Successful Identification of Cardiac Troponin Calcium Sensitizers Using a Combination of Virtual Screening and ROC Analysis of Known Troponin C Binders
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00552openalex-snapshot
Differential Compound Prioritization via Bidirectional Selectivity Push with Power
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00584openalex-snapshot
Exploring Alternative Strategies for the Identification of Potent Compounds Using Support Vector Machine and Regression Modeling
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00779openalex-snapshot
Ligity: A Non-Superpositional, Knowledge-Based Approach to Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00428openalex-snapshot
Protein Preparation Automatic Protocol for High-Throughput Inverse Virtual Screening: Accelerating the Target Identification by Computational Methods
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01123openalex-snapshot
Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based Method
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01202openalex-snapshot
Emulating Docking Results Using a Deep Neural Network: A New Perspective for Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c01712openalex-snapshot
Discovery of a Novel and Brain-Penetrant O -GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01746openalex-snapshot
Computational Exploration of Molecular Scaffolds in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b00709openalex-snapshot
Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b01227openalex-snapshot
Inhibitors of Influenza Virus Polymerase Acidic (PA) Endonuclease: Contemporary Developments and Perspectives
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b01437openalex-snapshot
Recent Advances in Scaffold Hopping
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b01718openalex-snapshot
Rational Design, Synthesis, and Biological Evaluation of Heterocyclic Quinolones Targeting the Respiratory Chain of Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1021/acschemneuro.1c00430openalex-snapshot
Identification of a Chlorogenic Ester as a Monoamine Oxidase (MAO-B) Inhibitor by Integrating “Traditional and Machine Learning” Virtual Screening and In Vitro as well as In Vivo Validation: A Lead against Neurodegenerative Disorders?
inferred← citeshttps://doi.org/10.1021/acsomega.5c08474openalex-snapshot
Novel Activators of the Transcription Factor PPARγ for Beef Quality through Molecular Modeling
inferred← citeshttps://doi.org/10.1021/acsomega.7b01079openalex-snapshot
Support Vector Machine Classification and Regression Prioritize Different Structural Features for Binary Compound Activity and Potency Value Prediction
inferred← citeshttps://doi.org/10.1021/acsomega.7b02091openalex-snapshot
Diclofenac Identified as a Kynurenine 3-Monooxygenase Binder and Inhibitor by Molecular Similarity Techniques
inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch004openalex-snapshot
Network Variants for Analyzing Target-Ligand Interactions
inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch006openalex-snapshot
Molecular Similarity Approaches in Chemoinformatics: Early History and Literature Status
inferred← citeshttps://doi.org/10.1021/ci100104jopenalex-snapshot
Estimation of ADME Properties with Substructure Pattern Recognition
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/ci100263popenalex-snapshot
Comprehensive Comparison of Ligand-Based Virtual Screening Tools Against the DUD Data set Reveals Limitations of Current 3D Methods
inferred← citeshttps://doi.org/10.1021/ci100505mopenalex-snapshot
SAR Monitoring of Evolving Compound Data Sets Using Activity Landscapes
inferred← citeshttps://doi.org/10.1021/ci200064copenalex-snapshot
Rationalizing the Role of SAR Tolerance for Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci200179yopenalex-snapshot
Lessons Learned from Molecular Scaffold Analysis
inferred← citeshttps://doi.org/10.1021/ci200199uopenalex-snapshot
Large-Scale Similarity Search Profiling of ChEMBL Compound Data Sets
inferred← citeshttps://doi.org/10.1021/ci200240eopenalex-snapshot
Virtual Libraries of Tetrapyrrole Macrocycles. Combinatorics, Isomers, Product Distributions, and Data Mining
inferred← citeshttps://doi.org/10.1021/ci200275mopenalex-snapshot
How Do 2D Fingerprints Detect Structurally Diverse Active Compounds? Revealing Compound Subset-Specific Fingerprint Features through Systematic Selection
inferred← citeshttps://doi.org/10.1021/ci200309jopenalex-snapshot
REPROVIS-DB: A Benchmark System for Ligand-Based Virtual Screening Derived from Reproducible Prospective Applications
inferred← citeshttps://doi.org/10.1021/ci2003472openalex-snapshot
Introduction of the Conditional Correlated Bernoulli Model of Similarity Value Distributions and its Application to the Prospective Prediction of Fingerprint Search Performance
inferred← citeshttps://doi.org/10.1021/ci2003945openalex-snapshot
Development of a Method To Consistently Quantify the Structural Distance between Scaffolds and To Assess Scaffold Hopping Potential
inferred← citeshttps://doi.org/10.1021/ci200409xopenalex-snapshot
Machine Learning Methods for Property Prediction in Chemoinformatics:Quo Vadis?
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/ci2004994openalex-snapshot
Activity-Aware Clustering of High Throughput Screening Data and Elucidation of Orthogonal Structure–Activity Relationships
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/ci300261ropenalex-snapshot
Similarity Coefficients for Binary Chemoinformatics Data: Overview and Extended Comparison Using Simulated and Real Data Sets
inferred← citeshttps://doi.org/10.1021/ci300415dopenalex-snapshot
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
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
inferred← citeshttps://doi.org/10.1021/ci300535xopenalex-snapshot
Visualization and Virtual Screening of the Chemical Universe Database GDB-17
inferred← citeshttps://doi.org/10.1021/ci300547gopenalex-snapshot
Combination of Similarity Rankings Using Data Fusion
inferred← citeshttps://doi.org/10.1021/ci400139jopenalex-snapshot
SimG: An Alignment Based Method for Evaluating the Similarity of Small Molecules and Binding Sites
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/ci400206hopenalex-snapshot
SMIfp (SMILES fingerprint) Chemical Space for Virtual Screening and Visualization of Large Databases of Organic Molecules
inferred← citeshttps://doi.org/10.1021/ci4002712openalex-snapshot
Comparison of Confirmed Inactive and Randomly Selected Compounds as Negative Training Examples in Support Vector Machine-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci4003206openalex-snapshot
Similarity Searching for Potent Compounds Using Feature Selection
inferred← citeshttps://doi.org/10.1021/ci400359nopenalex-snapshot
Searching for Closely Related Ligands with Different Mechanisms of Action Using Machine Learning and Mapping Algorithms
inferred← citeshttps://doi.org/10.1021/ci400480sopenalex-snapshot
Fusing Dual-Event Data Sets for Mycobacterium tuberculosis Machine Learning Models and Their Evaluation
inferred← citeshttps://doi.org/10.1021/ci400510eopenalex-snapshot
Nonlinear Scoring Functions for Similarity-Based Ligand Docking and Binding Affinity Prediction
inferred← citeshttps://doi.org/10.1021/ci400620fopenalex-snapshot
Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method
inferred← citeshttps://doi.org/10.1021/ci500232gopenalex-snapshot
Atom Pair 2D-Fingerprints Perceive 3D-Molecular Shape and Pharmacophores for Very Fast Virtual Screening of ZINC and GDB-17
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/cn3000422openalex-snapshot
Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database
inferred← citeshttps://doi.org/10.1021/jm100492zopenalex-snapshot
Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening
inferred← citeshttps://doi.org/10.1021/jm100933wopenalex-snapshot
Activity Landscape Representations for Structure−Activity Relationship Analysis
inferred← citeshttps://doi.org/10.1021/jm101020zopenalex-snapshot
Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications
inferred← citeshttps://doi.org/10.1021/jm201179hopenalex-snapshot
Identification, Design and Biological Evaluation of Bisaryl Quinolones Targeting Plasmodium falciparum Type II NADH:Quinone Oxidoreductase (PfNDH2)
inferred← citeshttps://doi.org/10.1021/jm201184hopenalex-snapshot
Identification, Design and Biological Evaluation of Heterocyclic Quinolones Targeting Plasmodium falciparum Type II NADH:Quinone Oxidoreductase (PfNDH2)
inferred← citeshttps://doi.org/10.1021/jm3001482openalex-snapshot
Identification of Novel Antimalarial Chemotypes via Chemoinformatic Compound Selection Methods for a High-Throughput Screening Program against the Novel Malarial Target, PfNDH2: Increasing Hit Rate via Virtual Screening Methods
inferred← citeshttps://doi.org/10.1021/jm300280eopenalex-snapshot
A Prospective Cross-Screening Study on G-Protein-Coupled Receptors: Lessons Learned in Virtual Compound Library Design
inferred← citeshttps://doi.org/10.1038/s12276-020-0389-xopenalex-snapshot
New role of the antidepressant imipramine as a Fascin1 inhibitor in colorectal cancer cells
inferred← citeshttps://doi.org/10.1038/s41401-025-01571-1openalex-snapshot
Discovery of novel GluN1/GluN3A NMDA receptor inhibitors using a deep learning-based method
inferred← citeshttps://doi.org/10.1038/s41540-017-0022-3openalex-snapshot
Comparing structural and transcriptional drug networks reveals signatures of drug activity and toxicity in transcriptional responses
inferred← citeshttps://doi.org/10.1038/s41598-018-36179-5openalex-snapshot
ImmtorLig_DB: repertoire of virtually screened small molecules against immune receptors to bolster host immunity
inferred← citeshttps://doi.org/10.1038/s41598-018-37908-6openalex-snapshot
OptiPharm: An evolutionary algorithm to compare shape similarity
inferred← citeshttps://doi.org/10.1038/s41598-021-92825-5openalex-snapshot
Exploring the chemical space of protein–protein interaction inhibitors through machine learning
inferred← citeshttps://doi.org/10.1038/s41598-022-16913-wopenalex-snapshot
A two-layer mono-objective algorithm based on guided optimization to reduce the computational cost in virtual screening
inferred← citeshttps://doi.org/10.1038/s41598-023-34683-xopenalex-snapshot
Designing highly potent compounds using a chemical language model
inferred← citeshttps://doi.org/10.1038/s44386-025-00017-2openalex-snapshot
Recent advances in molecular representation methods and their applications in scaffold hopping
inferred← citeshttps://doi.org/10.1038/srep36595openalex-snapshot
Predicting Subtype Selectivity for Adenosine Receptor Ligands with Three-Dimensional Biologically Relevant Spectrum (BRS-3D)
inferred← citeshttps://doi.org/10.1038/srep36777openalex-snapshot
Molecular Mechanism of Action of Antimalarial Benzoisothiazolones: Species-Selective Inhibitors of the Plasmodium spp. MEP Pathway enzyme, IspD
inferred← citeshttps://doi.org/10.1039/9781788010139-00001openalex-snapshot
Computational Chemistry and Molecular Modelling Basics
showing the first 200 of 319 · page through all 319
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.