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In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naïve Bayes and Parzen-Rosenblatt Window
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Outgoing claims: the papers this work cites, builds on, or argues with.
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A One Pot Synthesis of Novel Bioactive Tri-Substitute-Condensed-Imidazopyridines that Targets Snake Venom Phospholipase A2
inferred← citeshttps://doi.org/10.1517/17460441.2016.1135126openalex-snapshot
Providing data science support for systems pharmacology and its implications to drug discovery
inferred← citeshttps://doi.org/10.15406/ijmboa.2018.03.00044openalex-snapshot
Machine learning approaches in drug development of HIV/AIDS
inferred← citeshttps://doi.org/10.17863/cam.38293openalex-snapshot
Computer-Aided Design of Ligands at Multiple Protein Targets for Multifactorial Diseases
inferred← citeshttps://doi.org/10.17863/cam.50088openalex-snapshot
Predictive Modelling of the Primary and Secondary Pharmacology of Compounds in Drug Discovery
inferred← citeshttps://doi.org/10.17863/cam.8362openalex-snapshot
Target Fishing: A Single-Label or Multi-Label Problem?
inferred← citeshttps://doi.org/10.19101/ijacr.2019.940150openalex-snapshot
Traditional machine learning and big data analytics in virtual screening: a comparative study
inferred← citeshttps://doi.org/10.21203/rs.3.rs-9445168/v1openalex-snapshot
Predicting polymer drug delivery efficiency using 3D molecular structures and deep learning
inferred← citeshttps://doi.org/10.2174/0929867326666190808154841openalex-snapshot
Survey of Similarity-Based Prediction of Drug-Protein Interactions
inferred← citeshttps://doi.org/10.2174/1570163817666200316104404openalex-snapshot
An Analysis of QSAR Research Based on Machine Learning Concepts
inferred← citeshttps://doi.org/10.2533/chimia.2022.1045openalex-snapshot
Molecular Similarity for Drug Discovery, Target Prediction and Chemical Space Visualization
inferred← citeshttps://doi.org/10.26434/chemrxiv.12781241openalex-snapshot
A Very Large-Scale Bioactivity Comparison of Deep Learning and Multiple Machine Learning Algorithms for Drug Discovery
inferred← citeshttps://doi.org/10.31083/j.jin2201010openalex-snapshot
Bromophenols from Symphyocladia latiuscula (Harvey) Yamada as Novel Cholecystokinin 2 Receptor Antagonists
inferred← citeshttps://doi.org/10.3233/jifs-169596openalex-snapshot
Bioactive molecule prediction using majority voting-based ensemble method
inferred← citeshttps://doi.org/10.3389/fchem.2016.00015openalex-snapshot
How Reliable Are Ligand-Centric Methods for Target Fishing?
inferred← citeshttps://doi.org/10.3389/fphar.2018.00613openalex-snapshot
Extending in Silico Protein Target Prediction Models to Include Functional Effects
inferred← citeshttps://doi.org/10.3389/fphar.2024.1465890openalex-snapshot
A general prediction model for compound-protein interactions based on deep learning
inferred← citeshttps://doi.org/10.3390/biom11050643openalex-snapshot
CSConv2d: A 2-D Structural Convolution Neural Network with a Channel and Spatial Attention Mechanism for Protein-Ligand Binding Affinity Prediction
inferred← citeshttps://doi.org/10.3390/molecules21080983openalex-snapshot
Bioactive Molecule Prediction Using Extreme Gradient Boosting
inferred← citeshttps://doi.org/10.3390/ph15111383openalex-snapshot
Quantitative Structure–Toxicity Relationship in Bioactive Molecules from a Conceptual DFT Perspective
inferred← citeshttps://doi.org/10.4018/979-8-3693-2897-2.ch012openalex-snapshot
Getting Started With Computational Drug Discovery
inferred← citeshttps://doi.org/10.4155/fmc.14.137openalex-snapshot
Extending In Silico Mechanism-of-Action Analysis by Annotating Targets with Pathways: Application to Cellular Cytotoxicity Readouts
inferred← citeshttps://doi.org/10.6084/m9.figshare.12154023openalex-snapshot
Additional file 1 of Industry-scale application and evaluation of deep learning for drug target prediction
inferred← citeshttps://doi.org/10.6084/m9.figshare.12617895openalex-snapshot
Additional file 1 of QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction
inferred← citeshttps://doi.org/10.6084/m9.figshare.13633023openalex-snapshot
Additional file 1 of Comparative study of Danshen and Siwu decoction based on the molecular structures of the components and predicted targets
inferred← citeshttps://doi.org/10.6084/m9.figshare.13633026openalex-snapshot
Additional file 2 of Comparative study of Danshen and Siwu decoction based on the molecular structures of the components and predicted targets
inferred← citeshttps://doi.org/10.6084/m9.figshare.13633029openalex-snapshot
Additional file 3 of Comparative study of Danshen and Siwu decoction based on the molecular structures of the components and predicted targets
inferred← citeshttps://doi.org/10.70675/00fff70azab21z46edz8364z60031c95c00fopenalex-snapshot
Applications of proteochemometrics (PCM) : from species extrapolation to cell-line sensitivity modelling
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