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LINGO, an Efficient Holographic Text Based Method To Calculate Biophysical Properties and Intermolecular Similarities

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Holographic QSAR of Benzodiazepines

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Estimation of the aqueous solubility I: Application to organic nonelectrolytes

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Virtual Screening of Molecular Properties: A Comparison of Log P Calculators

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Atom/Fragment Contribution Method for Estimating Octanol–Water Partition Coefficients

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Calculation Procedures for Molecular Lipophilicity: a Comparative Study

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Advances in diversity profiling and combinatorial series design

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Descriptors for diversity analysis

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Predicting ADME properties in silico: methods and models

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Molecular Hologram QSAR

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Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach

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Computer Automated log P Calculations Based on an Extended Group Contribution Approach

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SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

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SMILES. 2. Algorithm for generation of unique SMILES notation

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Comparison of Two Methods for Predicting Aqueous Solubility

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Search for Predictive Generic Model of Aqueous Solubility Using Bayesian Neural Nets

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Prediction ofn-Octanol/Water Partition Coefficients from PHYSPROP Database Using Artificial Neural Networks and E-State Indices

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A Universal Molecular Descriptor System for Prediction of LogP, LogS, LogBB, and Absorption

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Similarity Searching in Files of Three-Dimensional Chemical Structures. Alignment of Molecular Electrostatic Potential Fields with a Genetic Algorithm

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SYBYL Line Notation (SLN): A Versatile Language for Chemical Structure Representation

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Aqueous Solubility Prediction of Drugs Based on Molecular Topology and Neural Network Modeling

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On the Properties of Bit String-Based Measures of Chemical Similarity

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Chemical Similarity Searching

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Comparison of 2D Fingerprint Types and Hierarchy Level Selection Methods for Structural Grouping Using Ward's Clustering

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Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular Topology

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Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors

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ACD/Log P method description

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The Many Roles of Computation in Drug Discovery

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Data Mining Approaches for Compound Selection and Iterative Screening

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STABILITY IN MOLECULAR FINGERPRINT COMPARISON

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QSPR modeling of octanol water partition coefficient of platinum complexes by InChI-based optimal descriptors

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Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances

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SMILES-based quantitative structure–retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles

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Large-Scale Chemical Informatics on GPUs

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Shallow Representation Learning via Kernel PCA Improves QSAR Modelability

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FRED Pose Prediction and Virtual Screening Accuracy

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Using Inverted Indices for Accelerating LINGO Calculations

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Error Bounds on the SCISSORS Approximation Method

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Drugs with SMILES Similar to Coxibs

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Efficient parallel algorithm for compound comparisons on multi-GPUs

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Recommendations for chemists

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Accelerating Multiple Compound Comparison Using LINGO-Based Load-Balancing Strategies on Multi-GPUs

inferred← citeshttps://doi.org/10.1186/s12859-016-0977-xopenalex-snapshot

A comparative study of SMILES-based compound similarity functions for drug-target interaction prediction

inferred← citeshttps://doi.org/10.1186/s12859-019-2954-7openalex-snapshot

Improving MetFrag with statistical learning of fragment annotations

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Drug repositioning based on residual attention network and free multiscale adversarial training

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Efficacy of leflunomide combined with ligustrazine in the treatment of rheumatoid arthritis: prediction with network pharmacology and validation in a clinical trial

inferred← citeshttps://doi.org/10.1186/s13321-017-0220-4openalex-snapshot

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

inferred← citeshttps://doi.org/10.1186/s13321-017-0234-yopenalex-snapshot

Comparative analysis of chemical similarity methods for modular natural products with a hypothetical structure enumeration algorithm

inferred← citeshttps://doi.org/10.1186/s13321-020-00423-wopenalex-snapshot

Transformer-CNN: Swiss knife for QSAR modeling and interpretation

inferred← citeshttps://doi.org/10.1186/s13321-024-00830-3openalex-snapshot

Effectiveness of molecular fingerprints for exploring the chemical space of natural products

inferred← citeshttps://doi.org/10.1186/s13321-025-00974-wopenalex-snapshot

Accelerating the inference of string generation-based chemical reaction models for industrial applications

inferred← citeshttps://doi.org/10.1186/s13321-026-01245-yopenalex-snapshot

Count your bits: fingerprint benchmarking to assess broad chemical space representation

inferred← citeshttps://doi.org/10.1371/journal.pcbi.1002333openalex-snapshot

Global Analysis of Small Molecule Binding to Related Protein Targets

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The LUX Score: A Metric for Lipidome Homology

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Storage Consumption Reduction using Improved Inverted Indexing for Similarity Search on LINGO Profiles

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Chemical Informatics Functionality in R

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General Theory for Multiple Input-Output Perturbations in Complex Molecular Systems. 1. Linear QSPR Electronegativity Models in Physical, Organic, and Medicinal Chemistry

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Nomen Est Omen: Quantitative Prediction of Molecular Properties Directly from IUPAC Names

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QSPR modelling of normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using SMILES-based optimal descriptors

inferred← citeshttps://doi.org/10.2751/jcac.8.41openalex-snapshot

Development of The New Regression Analysis Method Using Independent Component Analysis and Genetic Algorithm

inferred← citeshttps://doi.org/10.3389/fmicb.2020.00266openalex-snapshot

Identification of Anti-Mycobacterium and Anti-Legionella Compounds With Potential Distinctive Structural Scaffolds From an HD-PBL Using Phenotypic Screens in Amoebae Host Models

inferred← citeshttps://doi.org/10.3389/fntpr.2023.1279761openalex-snapshot

Targeted isolation of natural analogs of anti-mycobacterial hit compounds based on the metabolite profiling of a large collection of plant extracts

inferred← citeshttps://doi.org/10.3390/ijms10073106openalex-snapshot

Additive SMILES-Based Carcinogenicity Models: Probabilistic Principles in the Search for Robust Predictions

inferred← citeshttps://doi.org/10.3390/ijms23042105openalex-snapshot

VenomPred: A Machine Learning Based Platform for Molecular Toxicity Predictions

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Do Molecular Fingerprints Identify Diverse Active Drugs in Large-Scale Virtual Screening? (No)

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The Similarity Principle – New Trends and Applications in Ligand-Based Drug Discovery and ADMET Profiling

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Chemical Structure Indices in In Silico Molecular Design

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Nanoparticles

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Nanoparticles

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Constructing a Bioinformatics Platform with Web and Mobile Services Based on NVIDIA Jetson TK1

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Constructing a Bioinformatics Platform with Web and Mobile Services Based on NVIDIA Jetson TK1

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Graph-Based Similarity Concepts in Virtual Screening

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Fingerprint Design And Engineering Strategies: Rationalizing And Improving Similarity Search Performance

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METHODS FOR SIMILARITY-BASED VIRTUAL SCREENING

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LINGO Profiles Fingerprint and Association Rule Mining for drug-target interaction prediction

inferred← citeshttps://doi.org/10.6084/m9.figshare.26697593openalex-snapshot

Additional file 1 of Effectiveness of molecular fingerprints for exploring the chemical space of natural products

inferred← citeshttps://doi.org/10.7554/elife.93242openalex-snapshot