Works matching IS 17582946 AND DT 2017 AND VI 9 AND IP 1
Results: 65
Computer-aided design of multi-target ligands at AR, AR and PDE10A, key proteins in neurodegenerative diseases.
- Published in:
- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0249-4
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- Article
Systematic exploration of multiple drug binding sites.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0255-6
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- Article
HawkRank: a new scoring function for protein-protein docking based on weighted energy terms.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0254-7
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- Article
Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0252-9
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- Article
Can human experts predict solubility better than computers?
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0250-y
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- Article
BoBER: web interface to the base of bioisosterically exchangeable replacements.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0251-x
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- Article
Consensus queries in ligand-based virtual screening experiments.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0248-5
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- Article
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0247-6
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- Article
Efficient conformational ensemble generation of protein-bound peptides.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0246-7
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- Article
eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0243-x
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- Article
An efficient computer-aided structural elucidation strategy for mixtures using an iterative dynamic programming algorithm.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0244-9
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- Article
A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0242-y
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- Article
Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0241-z
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- Publication type:
- Article
Chemotion ELN: an Open Source electronic lab notebook for chemists in academia.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0240-0
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- Article
Erratum to: The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching.
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- 2017
- Publication type:
- Correction Notice
Scoria: a Python module for manipulating 3D molecular data.
- Published in:
- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0237-8
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- Publication type:
- Article
A review of parameters and heuristics for guiding metabolic pathfinding.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0239-6
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- Publication type:
- Article
G.A.M.E.: GPU-accelerated mixture elucidator.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0238-7
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- Publication type:
- Article
Beware of ligand efficiency (LE): understanding LE data in modeling structure-activity and structure-economy relationships.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0236-9
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- Publication type:
- Article
Molecular de-novo design through deep reinforcement learning.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0235-x
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- Publication type:
- Article
Computational methods using weighed-extreme learning machine to predict protein self-interactions with protein evolutionary information.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0233-z
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- Article
Comparative analysis of chemical similarity methods for modular natural products with a hypothetical structure enumeration algorithm.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0234-y
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- Article
Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0232-0
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- Article
Efficiency of different measures for defining the applicability domain of classification models.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0230-2
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- Article
Data driven polypharmacological drug design for lung cancer: analyses for targeting ALK, MET, and EGFR.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0229-8
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- Publication type:
- Article
Deep-learning: investigating deep neural networks hyper-parameters and comparison of performance to shallow methods for modeling bioactivity data.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0226-y
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- Publication type:
- Article
Comparative evaluation of atom mapping algorithms for balanced metabolic reactions: application to Recon 3D.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0223-1
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- Article
chemalot and chemalot_knime: Command line programs as workflow tools for drug discovery.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0228-9
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- Article
Efficient conformational sampling and weak scoring in docking programs? Strategy of the wisdom of crowds.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0227-x
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- Article
An algorithm to identify functional groups in organic molecules.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0225-z
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- Publication type:
- Article
QuBiLS- MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0211-5
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- Article
RANdom SAmple Consensus (RANSAC) algorithm for material-informatics: application to photovoltaic solar cells.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0224-0
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- Publication type:
- Article
The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0220-4
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- Publication type:
- Article
Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0219-x
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- Article
Electronic lab notebooks: can they replace paper?
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0221-3
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- Publication type:
- Article
CPANNatNIC software for counter-propagation neural network to assist in read-across.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0218-y
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- Article
Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0216-0
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- Article
Scaffold Hunter: a comprehensive visual analytics framework for drug discovery.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0213-3
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- Publication type:
- Article
ChemSAR: an online pipelining platform for molecular SAR modeling.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0215-1
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- Publication type:
- Article
Assessment of the significance of patent-derived information for the early identification of compound-target interaction hypotheses.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0214-2
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- Publication type:
- Article
Comparative analyses of structural features and scaffold diversity for purchasable compound libraries.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0212-4
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- Publication type:
- Article
SimBoost: a read-across approach for predicting drug-target binding affinities using gradient boosting machines.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0209-z
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- Publication type:
- Article
A possible extension to the RInChI as a means of providing machine readable process data.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0210-6
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- Publication type:
- Article
Critical Assessment of Small Molecule Identification 2016: automated methods.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0207-1
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- Publication type:
- Article
The comparison of automated clustering algorithms for resampling representative conformer ensembles with RMSD matrix.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0208-0
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- Publication type:
- Article
Nonpher: computational method for design of hard-to-synthesize structures.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0206-2
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- Publication type:
- Article
Comprehensive identification of sphingolipid species by in silico retention time and tandem mass spectral library.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0205-3
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- Publication type:
- Article
Analysis of drug-endogenous human metabolite similarities in terms of their maximum common substructures.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0198-y
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- Publication type:
- Article
ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0203-5
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- Publication type:
- Article
Predicting drug-drug interactions through drug structural similarities and interaction networks incorporating pharmacokinetics and pharmacodynamics knowledge.
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- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0200-8
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- Publication type:
- Article