ArticleJournal of cheminformatics2018
Molecular generative model based on conditional variational autoencoder for de novo molecular design.
Article in Journal of cheminformatics, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 122 papers, 2 of them syntheses that pooled it.
What it found
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Who cites it
122 citing papers in PubMed, 2 syntheses or guidelines pooled it.
- A systematic review of molecular representation learning foundation models.Briefings in bioinformatics · 2026Pooled it
- A Systematic Review of Deep Learning Methodologies Used in the Drug Discovery Process with Emphasis on In Vivo Validation.International journal of molecular sciences · 2023Pooled it
- A dynamic fusion diffusion model for molecular generation.Molecular diversity · 2026Article
- MMP2Mol: a matched molecular pairs-based framework for ligand-based de novo drug design.Briefings in bioinformatics · 2026Article
- Multi-Property De Novo Drug Design Using Deep Learning-Based Knowledge Distillation and Reinforcement Learning.International journal of molecular sciences · 2026Article
- Deep learning for small-molecule drug discovery: From molecular design to clinical translation.Journal of pharmaceutical analysis · 2026Review
- Modular Framework for 3D Molecular Generation in Computational Chemistry Applications.Journal of the American Chemical Society · 2026Article
- Generative AI-Based Drug Design: Target-Aware Molecular Generation for EGFR Type I Inhibitors with Multiplatform Docking Validation.ACS omega · 2026Article
- Sampling out-of-distribution chemical spaces via Bayesian flow.Journal of cheminformatics · 2026Article
- Fast and Flexible 3D Molecular Design Framework for Novel Organic Optoelectronic Materials.JACS Au · 2026Article
- Generative pretraining for drug molecule design with bidirectional structure-property optimization.Communications chemistry · 2026Article
- Unveiling the Influence of Polyphenols on Mitogen-activated Protein Kinases in Cancer.Cell biochemistry and biophysics · 2026Review
- A Transformer for Reaction-Aware Compound Explorations with GFlowNet in QSAR-Guided Molecular Design.Journal of chemical information and modeling · 2026Article
- Article
- Combining cutting edge computational and experimental methods for targeting KRAS mutations in non-small cell lung cancer.Expert opinion on drug discovery · 2026Review
- Disentangled autoencoding equivariant diffusion model for controlled generation of 3D molecules.Nature communications · 2026Article
- MolMod: a molecular modification platform for molecular property optimization via fragment-based generation.Molecular diversity · 2026Article
- Artificial intelligence for precision oncology from phenotyping and drug discovery to clinical translation.Discover oncology · 2026Review
- Few-shot molecular property optimizationChemical science · 2026Article
- Rethinking Nature's Pharmacy: AI Era and Natural Product Drug Discovery.Pharmaceuticals (Basel, Switzerland) · 2026Review
62 more citing papers are in PubMed but not listed here.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors.
Funding
Abstract
We propose a molecular generative model based on the conditional variational autoencoder for de novo molecular design. It is specialized to control multiple molecular properties simultaneously by imposing them on a latent space. As a proof of concept, we demonstrate that it can be used to generate drug-like molecules with five target properties. We were also able to adjust a single property without changing the others and to manipulate it beyond the range of the dataset.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.