| Mordred: a molecular descriptor calculator |
58 |
| BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification |
33 |
| ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database |
33 |
| OPERA models for predicting physicochemical properties and environmental fate endpoints |
29 |
| Molecular generative model based on conditional variational autoencoder for de novo molecular design |
29 |
| Exploring the GDB-13 chemical space using deep generative models |
20 |
| Randomized SMILES strings improve the quality of molecular generative models |
20 |
| Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery |
19 |
| PyBioMed: a python library for various molecular representations of chemicals, proteins and DNAs and their interactions |
18 |
| Multi-objective de novo drug design with conditional graph generative model |
18 |
| A de novo molecular generation method using latent vector based generative adversarial network |
17 |
| MS-Ready structures for non-targeted high-resolution mass spectrometry screening studies |
16 |
| P2Rank: machine learning based tool for rapid and accurate prediction of ligand binding sites from protein structure |
16 |
| Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database |
14 |
| DockRMSD: an open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphism |
14 |
| A probabilistic molecular fingerprint for big data settings |
14 |
| Inferring potential small molecule-miRNA association based on triple layer heterogeneous network |
12 |
| The nature of ligand efficiency |
10 |
| Software solutions for evaluation and visualization of laser ablation inductively coupled plasma mass spectrometry imaging (LA-ICP-MSI) data: a short overview |
9 |
| Effect of missing data on multitask prediction methods |
9 |
| An automated framework for NMR chemical shift calculations of small organic molecules |
8 |
| A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications |
8 |
| DNAmod: the DNA modification database |
7 |
| Open-source QSAR models for pKa prediction using multiple machine learning approaches |
7 |
| Rapid prediction of NMR spectral properties with quantified uncertainty |
7 |
| QligFEP: an automated workflow for small molecule free energy calculations in Q |
7 |
| PubChem chemical structure standardization |
7 |
| Dataset's chemical diversity limits the generalizability of machine learning predictions |
7 |
| A retrosynthetic analysis algorithm implementation |
6 |
| Life beyond the Tanimoto coefficient: similarity measures for interaction fingerprints |
6 |
| Evaluating parameters for ligand-based modeling with random forest on sparse data sets |
6 |
| Efficient learning of non-autoregressive graph variational autoencoders for molecular graph generation |
6 |
| Putting hands to rest: efficient deep CNN-RNN architecture for chemical named entity recognition with no hand-crafted rules |
5 |
| DLIGAND2: an improved knowledge-based energy function for protein-ligand interactions using the distance-scaled, finite, ideal-gas reference state |
5 |
| ACID: a free tool for drug repurposing using consensus inverse docking strategy |
5 |
| JPlogP: an improved logP predictor trained using predicted data |
5 |
| International chemical identifier for reactions (RInChI) |
5 |
| KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images |
5 |
| 3D-QSAR study of steroidal and azaheterocyclic human aromatase inhibitors using quantitative profile of protein-ligand interactions |
5 |
| Bayesian optimization for conformer generation |
5 |
| The dye-sensitized solar cell database |
5 |
| A confidence predictor for logD using conformal regression and a support-vector machine |
4 |
| Probing the chemical-biological relationship space with the Drug Target Explorer |
4 |
| Binding mode information improves fragment docking |
4 |
| Algorithm-supported, mass and sequence diversity-oriented random peptide library design |
4 |
| An automated framework for QSAR model building |
4 |
| HAMdb: a database of human autophagy modulators with specific pathway and disease information |
4 |
| Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability |
4 |
| A new chemoinformatics approach with improved strategies for effective predictions of potential drugs |
4 |
| Cheminformatics-based enumeration and analysis of large libraries of macrolide scaffolds |
4 |
