Volume 11, issue 1, December 2019
80 articles in this issue
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Learning important features from multi-view data to predict drug side effects
Authors (first, second and last of 7)
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ChemScanner: extraction and re-use(ability) of chemical information from common scientific documents containing ChemDraw files
Authors (first, second and last of 5)
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A de novo molecular generation method using latent vector based generative adversarial network
Authors (first, second and last of 7)
This is part of 1 collection:
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ACID: a free tool for drug repurposing using consensus inverse docking strategy
Authors (first, second and last of 7)
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Randomized SMILES strings improve the quality of molecular generative models
Authors (first, second and last of 8)
This is part of 1 collection:
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Efficient learning of non-autoregressive graph variational autoencoders for molecular graph generation
Authors (first, second and last of 6)
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Dataset’s chemical diversity limits the generalizability of machine learning predictions
Authors (first, second and last of 5)
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Multi-task learning with a natural metric for quantitative structure activity relationship learning
Authors (first, second and last of 9)
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Identifying new topoisomerase II poison scaffolds by combining publicly available toxicity data and 2D/3D-based virtual screening
Authors (first, second and last of 7)
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A multiple classifier system identifies novel cannabinoid CB2 receptor ligands
Authors (first, second and last of 9)
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Reply to “Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery”
Authors (first, second and last of 6)
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A visual approach for analysis and inference of molecular activity spaces
Authors
This is part of 1 collection:
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Open-source QSAR models for pKa prediction using multiple machine learning approaches
Authors (first, second and last of 10)
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SAR and QSAR modeling of a large collection of LD50 rat acute oral toxicity data
Authors (first, second and last of 9)
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PUG-View: programmatic access to chemical annotations integrated in PubChem
Authors (first, second and last of 6)
This is part of 1 collection:
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Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability
Authors (first, second and last of 5)
This is part of 1 collection:
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Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s
Authors (first, second and last of 4)
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DLIGAND2: an improved knowledge-based energy function for protein–ligand interactions using the distance-scaled, finite, ideal-gas reference state
Authors (first, second and last of 9)
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Bioactivity-explorer: a web application for interactive visualization and exploration of bioactivity data
Authors (first, second and last of 8)
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Multi-channel PINN: investigating scalable and transferable neural networks for drug discovery
Authors (first, second and last of 4)
This is part of 1 collection:
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Cheminformatics approach to exploring and modeling trait-associated metabolite profiles
Authors (first, second and last of 5)
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Next generation community assessment of biomedical entity recognition web servers: metrics, performance, interoperability aspects of BeCalm
Authors (first, second and last of 7)
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Improved algorithms for quantifying the near symmetry of proteins: complete side chains analysis
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An integrated quantitative structure and mechanism of action-activity relationship model of human serum albumin binding
Authors (first, second and last of 4)
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ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)
Authors (first, second and last of 5)
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Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity
Authors (first, second and last of 4)
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An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A2A receptor
Authors (first, second and last of 5)
This is part of 1 collection:
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Gypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screening
Authors (first, second and last of 8)
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Capturing mixture composition: an open machine-readable format for representing mixed substances
Authors (first, second and last of 4)
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Correction to: A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications
Authors (first, second and last of 4)
