EC-Conf: A ultra-fast diffusion model for molecular conformation generation with equivariant consistency

2024-9-3

RAIChU: automating the visualisation of natural product biosynthesis

2024-9-3

Evaluating the generalizability of graph neural networks for predicting collision cross section

2024-8-29

BuildAMol: a versatile Python toolkit for fragment-based molecular design

2024-8-25

Deep learning of multimodal networks with topological regularization for drug repositioning

2024-8-23

Automatic molecular fragmentation by evolutionary optimisation

2024-8-19

Democratizing cheminformatics: interpretable chemical grouping using an automated KNIME workflow

2024-8-16

Metis: a python-based user interface to collect expert feedback for generative chemistry models

2024-8-14

Geometric deep learning for molecular property predictions with chemical accuracy across chemical space

2024-8-13

MolCompass: multi-tool for the navigation in chemical space and visual validation of QSAR/QSPR models

2024-8-11

Building shape-focused pharmacophore models for effective docking screening

2024-8-9

Evaluation of reinforcement learning in transformer-based molecular design

2024-8-8

An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package

2024-8-8

Hamiltonian diversity: effectively measuring molecular diversity by shortest Hamiltonian circuits

2024-8-7

Advancements in biotransformation pathway prediction: enhancements, datasets, and novel functionalities in enviPath

2024-8-6

PETA: evaluating the impact of protein transfer learning with sub-word tokenization on downstream applications

2024-8-2

A novel multitask learning algorithm for tasks with distinct chemical space: zebrafish toxicity prediction as an example

2024-8-2

Implementation of a soft grading system for chemistry in a Moodle plugin: reaction handling

2024-8-1

Transfer learning across different chemical domains: virtual screening of organic materials with deep learning models pretrained on small molecule and chemical reaction data

2024-7-30

A computational workflow for analysis of missense mutations in precision oncology

2024-7-29

Hilbert-curve assisted structure embedding method

2024-7-29

Reproducible MS/MS library cleaning pipeline in matchms

2024-7-29

Enhancing molecular property prediction with auxiliary learning and task-specific adaptation

2024-7-24

CACTI: an in silico chemical analysis tool through the integration of chemogenomic data and clustering analysis

2024-7-24

Estimating the synthetic accessibility of molecules with building block and reaction-aware SAScore

2024-7-23

piscesCSM: prediction of anticancer synergistic drug combinations

2024-7-19

Reaction rebalancing: a novel approach to curating reaction databases

2024-7-19

Ualign: pushing the limit of template-free retrosynthesis prediction with unsupervised SMILES alignment

2024-7-15

LVPocket: integrated 3D global-local information to protein binding pockets prediction with transfer learning of protein structure classification

2024-7-7

Advancements in hand-drawn chemical structure recognition through an enhanced DECIMER architecture

2024-7-5

PromptSMILES: prompting for scaffold decoration and fragment linking in chemical language models

2024-7-4

Application of machine reading comprehension techniques for named entity recognition in materials science

2024-7-2

CPSign: conformal prediction for cheminformatics modeling

2024-6-28

AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry

2024-6-27

Physicochemical modelling of the retention mechanism of temperature-responsive polymeric columns for HPLC through machine learning algorithms

2024-6-21

Llamol: a dynamic multi-conditional generative transformer for de novo molecular design

2024-6-21

A BERT-based pretraining model for extracting molecular structural information from a SMILES sequence

2024-6-19

Stereochemically-aware bioactivity descriptors for uncharacterized chemical compounds

2024-6-18

PubChem synonym filtering process using crowdsourcing

2024-6-16

Correction: QuanDB: a quantum chemical property database towards enhancing 3D molecular representation learning

2024-6-11

PUResNetV2.0: a deep learning model leveraging sparse representation for improved ligand binding site prediction

2024-6-7

An end-to-end method for predicting compound-protein interactions based on simplified homogeneous graph convolutional network and pre-trained language model

2024-6-7

MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design

2024-5-30

Identifying uncertainty in physical–chemical property estimation with IFSQSAR

2024-5-30

Protein target similarity is positive predictor of in vitro antipathogenic activity: a drug repurposing strategy for Plasmodium falciparum

2024-5-30

Solvent flashcards: a visualisation tool for sustainable chemistry

2024-5-28

Consensus holistic virtual screening for drug discovery: a novel machine learning model approach

2024-5-28

TransExION: a transformer based explainable similarity metric for comparing IONS in tandem mass spectrometry

2024-5-28

Development of scoring-assisted generative exploration (SAGE) and its application to dual inhibitor design for acetylcholinesterase and monoamine oxidase B

2024-5-24

AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application

2024-5-23