Journal of Cheminformatics

Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery

A de novo molecular generation method using latent vector based generative adversarial network

DNAmod: the DNA modification database

DockRMSD: an open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphism

OGER++: hybrid multi-type entity recognition

Open-source QSAR models for pKa prediction using multiple machine learning approaches

A retrosynthetic analysis algorithm implementation

Software solutions for evaluation and visualization of laser ablation inductively coupled plasma mass spectrometry imaging (LA-ICP-MSI) data: a short overview

Efficient learning of non-autoregressive graph variational autoencoders for molecular graph generation

LSTMVoter: chemical named entity recognition using a conglomerate of sequence labeling tools

QligFEP: an automated workflow for small molecule free energy calculations in Q

An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A2A receptor

Design, implementation, and operation of a rapid, robust named entity recognition web service

Gypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screening

Identification of novel small molecule inhibitors for solute carrier SGLT1 using proteochemometric modeling

Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s

ACID: a free tool for drug repurposing using consensus inverse docking strategy

Detecting drug communities and predicting comprehensive drug–drug interactions via balance regularized semi-nonnegative matrix factorization

A comprehensive analysis of the history of DFT based on the bibliometric method RPYS

Algorithm-supported, mass and sequence diversity-oriented random peptide library design

Binding mode information improves fragment docking

An integrated quantitative structure and mechanism of action-activity relationship model of human serum albumin binding

Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies

CSgator: an integrated web platform for compound set analysis

Universal nanohydrophobicity predictions using virtual nanoparticle library

Improved algorithms for quantifying the near symmetry of proteins: complete side chains analysis

CRFVoter: gene and protein related object recognition using a conglomerate of CRF-based tools

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability

The chemfp project

HastaLaVista, a web-based user interface for NMR-based untargeted metabolic profiling analysis in biomedical sciences: towards a new publication standard

Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery

Journal of Cheminformatics, ORCID, and GitHub

Multi-task learning with a natural metric for quantitative structure activity relationship learning

A general approach for retrosynthetic molecular core analysis

Too many tags spoil the metadata: investigating the knowledge management of scientific research with semantic web technologies

ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)

A path to next-generation reproducibility in cheminformatics

Automated simultaneous assignment of bond orders and formal charges

Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity

ChemScanner: extraction and re-use(ability) of chemical information from common scientific documents containing ChemDraw files

Reply to “Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery”

A multiple classifier system identifies novel cannabinoid CB2 receptor ligands

Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model

Identifying new topoisomerase II poison scaffolds by combining publicly available toxicity data and 2D/3D-based virtual screening

Correction to: A new topological descriptor for water network structure

Correction to: A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications

CyBy2: a strongly typed, purely functional framework for chemical data management