Journal of Cheminformatics
@jcheminf
Followers
3K
Following
79
Media
841
Statuses
1K
Tweets from Editors-in-Chiefs Rajarshi Guha & Barbara Zdrazil & Publishing Editor Maggie Zhang.
Joined August 2016
"The topology of molecular representations and its influence on machine learning performance" https://t.co/h06BFTQ1lm
0
2
3
"Benchmarking ML in ADMET predictions: the practical impact of feature representations in ligand-based models" https://t.co/hzwXrERDPg
0
2
15
"SuperMetal: a generative AI framework for rapid and precise metal ion location prediction in proteins" https://t.co/BGMBkDTrBu
0
0
1
"Structure-based machine learning screening identifies natural product candidates as potential geroprotectors" https://t.co/0WshkwJ2kT
0
1
1
"Application of the digital annealer unit in optimizing chemical reaction conditions for enhanced production yields" https://t.co/Mb1hCcbRkw
0
0
0
"GPCR-A17 MAAP: mapping modulators, agonists, and antagonists to predict the next bioactive target" https://t.co/wNm7vrrRuN
0
0
0
"The development of the generative adversarial supporting vector machine for molecular property generation" https://t.co/sOO1BXFp8G
0
0
0
"Implementation of an open chemistry knowledge base with a Semantic Wiki" https://t.co/vdB3BQL6Dz
0
1
0
"Shinyscreen: mass spectrometry data inspection and quality checking utility" https://t.co/VGdqSLuoE8
0
0
1
"Crossover operators for molecular graphs with an application to virtual drug screening" https://t.co/SV0qnaqVml
0
0
2
"NanoBinder: a machine learning assisted nanobody binding prediction tool using Rosetta energy scores" https://t.co/XRPAXJvMfc
0
0
2
"Advancements in thermochemical predictions: a multi-output thermodynamics-informed neural network approach" https://t.co/M4ZJCDXcmx
0
0
3
"UMAP-based clustering split for rigorous evaluation of AI models for virtual screening on cancer cell lines*" https://t.co/9roynvp4bX
0
0
2
"A 3D generation framework using diffusion model and reinforcement learning to generate multi-target compounds with desired properties" https://t.co/gFViSdwDGI
0
0
1
"RLSuccSite: succinylation sites prediction based on reinforcement learning dynamic with balanced reward mechanism and three-peaks enhanced method for physicochemical property scores" https://t.co/9K4r1v3Rtj
0
0
0
"Representation of chemistry transport models simulations using knowledge graphs" https://t.co/vpaFwJ4LqT
0
0
0
"Equivariant diffusion for structure-based de novo ligand generation with latent-conditioning" https://t.co/V1ar72rQSw
0
0
1
"Higher education in chemoinformatics: achievements and challenges"
jcheminf.biomedcentral.com
While chemoinformatics is a well-established scientific field, its integration into university curricula is rarely discussed. In this work, we share our experience in developing a chemoinformatics...
0
1
1
"Semi-supervised prediction of protein fitness for data-driven protein engineering" https://t.co/9AKTagOh62
0
1
1
"ELNdataBridge: facilitating data exchange and collaboration by linking Electronic Lab Notebooks via API" https://t.co/eSvRUKmLuH
0
1
1