Journal of Cheminformatics is an open access journal publishing original peer-reviewed research in all aspects of cheminformatics and molecular modelling.Coverage includes, but is not limited to:chemical information systems, software and databases, and molecular modellingchemical structure representations and their use in structure, substructure, and similarity searching of chemical substance and chemical reaction databasescomputer and molecular graphics, computer-aided molecular design, expert systems, QSAR, and data mining techniques.
化学信息学杂志是一个开放存取的期刊，发表化学信息学和分子建模各方面的原创同行评审研究。内容包括但不限于：化学信息系统、软件和数据库、分子建模化学结构表示及其在化学物质和化学反应数据库的结构、亚结构和相似性搜索中的应用计算机和分子图形学、计算机辅助分子设计、专家系统、QSAR和数据挖掘技术。
BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-018-0324-5
Exploring the GDB-13 chemical space using deep generative models
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0341-z
Randomized SMILES strings improve the quality of molecular generative models
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0393-0
Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-018-0325-4
A de novo molecular generation method using latent vector based generative adversarial network
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0397-9
DNAmod: the DNA modification database
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0349-4
DockRMSD: an open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphism
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0362-7
OGER++: hybrid multi-type entity recognition
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-018-0326-3
Open-source QSAR models for pKa prediction using multiple machine learning approaches
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0384-1
A retrosynthetic analysis algorithm implementation
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-018-0323-6
Software solutions for evaluation and visualization of laser ablation inductively coupled plasma mass spectrometry imaging (LA-ICP-MSI) data: a short overview
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0338-7
Efficient learning of non-autoregressive graph variational autoencoders for molecular graph generation
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0396-x
LSTMVoter: chemical named entity recognition using a conglomerate of sequence labeling tools
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-018-0327-2
QligFEP: an automated workflow for small molecule free energy calculations in Q
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0348-5
An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A2A receptor
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0355-6
Design, implementation, and operation of a rapid, robust named entity recognition web service
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0344-9
Gypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screening
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0358-3
Identification of novel small molecule inhibitors for solute carrier SGLT1 using proteochemometric modeling
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0337-8
Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0371-6
ACID: a free tool for drug repurposing using consensus inverse docking strategy
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0394-z
Detecting drug communities and predicting comprehensive drug–drug interactions via balance regularized semi-nonnegative matrix factorization
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0352-9
A comprehensive analysis of the history of DFT based on the bibliometric method RPYS
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0395-y
Algorithm-supported, mass and sequence diversity-oriented random peptide library design
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0347-6
Binding mode information improves fragment docking
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0346-7
An integrated quantitative structure and mechanism of action-activity relationship model of human serum albumin binding
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0359-2
Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0381-4
CSgator: an integrated web platform for compound set analysis
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0339-6
Universal nanohydrophobicity predictions using virtual nanoparticle library
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0329-8
Improved algorithms for quantifying the near symmetry of proteins: complete side chains analysis
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0360-9
CRFVoter: gene and protein related object recognition using a conglomerate of CRF-based tools
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0343-x
Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0376-1
The chemfp project
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0398-8
HastaLaVista, a web-based user interface for NMR-based untargeted metabolic profiling analysis in biomedical sciences: towards a new publication standard
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0399-7
Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0387-y
Journal of Cheminformatics, ORCID, and GitHub
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0365-4
Multi-task learning with a natural metric for quantitative structure activity relationship learning
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0392-1
A general approach for retrosynthetic molecular core analysis
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0380-5
Too many tags spoil the metadata: investigating the knowledge management of scientific research with semantic web technologies
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0345-8
ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0361-8
A path to next-generation reproducibility in cheminformatics
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0385-0
Automated simultaneous assignment of bond orders and formal charges
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0340-0
Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0356-5
ChemScanner: extraction and re-use(ability) of chemical information from common scientific documents containing ChemDraw files
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0400-5
Reply to “Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery”
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0388-x
A multiple classifier system identifies novel cannabinoid CB2 receptor ligands
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0389-9
Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0382-3
Identifying new topoisomerase II poison scaffolds by combining publicly available toxicity data and 2D/3D-based virtual screening
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0390-3
Correction to: A new topological descriptor for water network structure
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0377-0
Correction to: A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0353-8
CyBy2: a strongly typed, purely functional framework for chemical data management
来源期刊：Journal of CheminformaticsDOI：10.1186/s13321-019-0403-2
