Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases
Authors (first, second and last of 12)
Volume 9, issue 1, December 2017
67 articles in this issue
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HawkRank: a new scoring function for protein–protein docking based on weighted energy terms
Authors (first, second and last of 8)
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Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0
Authors (first, second and last of 4)
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BoBER: web interface to the base of bioisosterically exchangeable replacements
Authors (first, second and last of 7)
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The CompTox Chemistry Dashboard: a community data resource for environmental chemistry
Authors (first, second and last of 11)
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eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations
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An efficient computer-aided structural elucidation strategy for mixtures using an iterative dynamic programming algorithm
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A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD
Authors (first, second and last of 6)
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Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application
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Chemotion ELN: an Open Source electronic lab notebook for chemists in academia
Authors (first, second and last of 8)
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Erratum to: The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching
Authors (first, second and last of 14)
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A review of parameters and heuristics for guiding metabolic pathfinding
Authors (first, second and last of 5)
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Computational methods using weighed-extreme learning machine to predict protein self-interactions with protein evolutionary information
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Comparative analysis of chemical similarity methods for modular natural products with a hypothetical structure enumeration algorithm
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Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set
Authors (first, second and last of 8)
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Efficiency of different measures for defining the applicability domain of classification models
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Data driven polypharmacological drug design for lung cancer: analyses for targeting ALK, MET, and EGFR
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Deep-learning: investigating deep neural networks hyper-parameters and comparison of performance to shallow methods for modeling bioactivity data
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Erratum to: ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics
Authors (first, second and last of 13)
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Comparative evaluation of atom mapping algorithms for balanced metabolic reactions: application to Recon 3D
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chemalot and chemalot_knime: Command line programs as workflow tools for drug discovery
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QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations
Authors (first, second and last of 9)
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The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching
Authors (first, second and last of 14)
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Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy
Authors (first, second and last of 12)
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CPANNatNIC software for counter-propagation neural network to assist in read-across
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Scaffold Hunter: a comprehensive visual analytics framework for drug discovery
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ChemSAR: an online pipelining platform for molecular SAR modeling
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Comparative analyses of structural features and scaffold diversity for purchasable compound libraries
Authors (first, second and last of 9)
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SimBoost: a read-across approach for predicting drug–target binding affinities using gradient boosting machines
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A possible extension to the RInChI as a means of providing machine readable process data
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Critical Assessment of Small Molecule Identification 2016: automated methods
Authors (first, second and last of 17)
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The comparison of automated clustering algorithms for resampling representative conformer ensembles with RMSD matrix
Authors (first, second and last of 4)
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Comprehensive identification of sphingolipid species by in silico retention time and tandem mass spectral library
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