ArticleACS omega2023
Discovery of a Hidden
Article in ACS omega, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
12 citing papers in PubMed, 13 citations in OpenAlex.
- A Transformer for Reaction-Aware Compound Explorations with GFlowNet in QSAR-Guided Molecular Design.Journal of chemical information and modeling · 2026Article
- 7-Prenyloxycoumarins as Promising Antileishmanial Agents: In Vitro, In Vivo, and In Silico Evaluation AgainstPharmaceuticals (Basel, Switzerland) · 2026Article
- Exploring the Antiparasitic Activity of the Sea Cucumber Isostichopus sp. aff. badionotus From the Northern Coast of Colombia Against Trypanosoma cruzi.TheScientificWorldJournal · 2026Article
- Advances and challenges in the search for new treatments for Chagas disease.Memorias do Instituto Oswaldo Cruz · 2026Review
- Computational approaches to druggable site identification: Current status and future perspective.Acta pharmaceutica Sinica. B · 2026Review
- Molecular optimization using a conditional transformer for reaction-aware compound exploration with reinforcement learning.Communications chemistry · 2025Article
- Molecular dynamics simulation analysis of a modelled spermidine synthase fromBioinformation · 2025Article
- Computational exploration of palmitoyl-protein thioesterase 1 inhibition byJournal of Taibah University Medical Sciences · 2024Article
- Mothra: MultiobjectiveJournal of chemical information and modeling · 2024Article
- IEV2Mol: Molecular Generative Model Considering Protein-Ligand Interaction Energy Vectors.Journal of chemical information and modeling · 2024Article
- Site Identification and Next Choice Protocol for Hit-to-Lead Optimization.Journal of chemical information and modeling · 2024Article
- Gargoyles: An Open Source Graph-Based Molecular Optimization Method Based on Deep Reinforcement Learning.ACS omega · 2023Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
14 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In drug discovery research, the selection of promising binding sites and understanding the binding mode of compounds are crucial fundamental studies. The current understanding of the proteins-ligand binding model extends beyond the simple lock and key model to include the induced-fit model, which alters the conformation to match the shape of the ligand, and the pre-existing equilibrium model, selectively binding structures with high binding affinity from a diverse ensemble of proteins. Although methods for detecting target protein binding sites and virtual screening techniques using docking simulation are well-established, with numerous studies reported, they only consider a very limited number of structures in the diverse ensemble of proteins, as these methods are applied to a single structure. Molecular dynamics (MD) simulation is a method for predicting protein dynamics and can detect potential ensembles of protein binding sites and hidden sites unobservable in a single-point structure. In this study, to demonstrate the utility of virtual screening with protein dynamics, MD simulations were performed on
Identifiers
What OpenQuestion holds
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.