ArticleJournal of medicinal chemistry2011
Chemical structural novelty: on-targets and off-targets.
Article in Journal of medicinal chemistry, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 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
28 citing papers in PubMed.
- Molecular deep learning at the edge of chemical space.Nature machine intelligence · 2026Article
- Repurposing MDM2 inhibitor RG7388 for TP53-mutant NSCLC: a p53-independent pyroptotic mechanism via ROS/p-p38/NOXA/caspase-3/GSDME axis.Cell death & disease · 2025Article
- Structure-based pose prediction: Non-cognate docking extended to macrocyclic ligands.Journal of computer-aided molecular design · 2024Article
- Candidate Therapeutics by Screening for Multitargeting Ligands: Combining the CB2 Receptor With CB1, PPARγ and 5-HT4 Receptors.Frontiers in pharmacology · 2022Article
- A systems-based method to repurpose marketed therapeutics for antiviral use: a SARS-CoV-2 case study.Life science alliance · 2021Article
- 5-International journal of molecular sciences · 2021Article
- Article
- Comparing a Query Compound with Drug Target Classes Using 3D-Chemical Similarity.International journal of molecular sciences · 2020Article
- The Road Not Taken with Pyrrole-Imidazole Polyamides: Off-Target Effects and Genomic Binding.Biomolecules · 2020Review
- Electrostatic-field and surface-shape similarity for virtual screening and pose prediction.Journal of computer-aided molecular design · 2019Article
- 90 years of monoamine oxidase: some progress and some confusion.Journal of neural transmission (Vienna, Austria : 1996) · 2018Review
- Discovery of CNS-Like D3R-Selective Antagonists Using 3D Pharmacophore Guided Virtual Screening.Molecules (Basel, Switzerland) · 2018Article
- Quantitative surface field analysis: learning causal models to predict ligand binding affinity and pose.Journal of computer-aided molecular design · 2018Article
- The comparison of automated clustering algorithms for resampling representative conformer ensembles with RMSD matrix.Journal of cheminformatics · 2017Article
- Extrapolative prediction using physically-based QSAR.Journal of computer-aided molecular design · 2016Article
- Relating Essential Proteins to Drug Side-Effects Using Canonical Component Analysis: A Structure-Based Approach.Journal of chemical information and modeling · 2015Article
- Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock.Journal of computer-aided molecular design · 2015Article
- Chemical and protein structural basis for biological crosstalk between PPARα and COX enzymes.Journal of computer-aided molecular design · 2015Article
- PubChem structure-activity relationship (SAR) clusters.Journal of cheminformatics · 2015Article
- Prospective performance evaluation of selected common virtual screening tools. Case study: Cyclooxygenase (COX) 1 and 2.European journal of medicinal chemistry · 2015Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
Abstract
Drug structures may be quantitatively compared based on 2D topological structural considerations and based on 3D characteristics directly related to binding. A framework for combining multiple similarity computations is presented along with its systematic application to 358 drugs with overlapping pharmacology. Given a new molecule along with a set of molecules sharing some biological effect, a single score based on comparison to the known set is produced, reflecting either 2D similarity, 3D similarity, or their combination. For prediction of primary targets, the benefit of 3D over 2D was relatively small, but for prediction of off-targets, the added benefit was large. In addition to assessing prediction, the relationship between chemical similarity and pharmacological novelty was studied. Drug pairs that shared high 3D similarity but low 2D similarity (i.e., a novel scaffold) were shown to be much more likely to exhibit pharmacologically relevant differences in terms of specific protein target modulation.
Indexed as
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.