ReviewNature chemistry2019
Towards the online computer-aided design of catalytic pockets.
Review in Nature chemistry, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 254 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
254 citing papers in PubMed.
- A Sterically Encumbered Triarylborane Enabling CO2 Reduction to Formate by Electrons and Protons.Inorganic chemistry · 2026Article
- C-H magnesiation of unactivated arenes by a bulky β-diketiminato magnesiumChemical science · 2026Article
- Boosting COJournal of computational chemistry · 2026Article
- Ir/Rh-catalyzed hydrogenation of squalene: access to stereoregular squalane.RSC advances · 2026Article
- Synthesis and One-Electron Reduction of Donor-Acceptor-Stabilized SiAngewandte Chemie (International ed. in English) · 2026Article
- Carbene-tellurium adducts as colorimetric probes for the stereo-electronic profiles of carbenes in solution, and as carbene-transfer agents.Chemical science · 2026Article
- Twisted amide Xantphos ligands: wide bite angle, twist-controlled diphosphines.Chemical communications (Cambridge, England) · 2026Article
- Nitrogen Donor Ligand (α-Diamine vs. α-Diimine) Makes Big Differences in Palladium-Catalyzed Ethylene (Co)Polymerization.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Highly efficient dual-channel doublet emission in lanthanide cerium(III) complex.Light, science & applications · 2026Article
- Interpreting terminal selectivity in undirected C(spChemical science · 2026Review
- Topographic Steric Maps and Noncovalent Interactions of Dinuclear Silicon-Bridged Bis(indenyl)zirconocene Cations: Insights from DFT.ACS omega · 2026Article
- Oxidant-free Au(I)/Au(III) catalysis: Rational development of hemilabile proximity-guided N-heterocyclic carbenes.Science advances · 2026Article
- Wavelength-steered directional rotation in an autonomous light-driven molecular motor.Nature chemistry · 2026Article
- Electronic and steric effects of phosphine ligands on the linear regioselectivity of propylene methoxycarbonylation.Communications chemistry · 2026Article
- Ligand-Controlled Oxidant-Free Gold(I)/(III)-Catalyzed Synthesis of Benzocyclobutenes via [2 + 2] Annulation.Nature communications · 2026Article
- Copper-Catalyzed Enantioselective Synthesis of Chiral Selenium-Based Versatile Synthons.ACS central science · 2026Article
- Searching for Suitable [Cu(N^N){(PPhInorganic chemistry · 2026Article
- Isolable Phosphonioacetylides as Strong Neutral Carbon Donors with Variable Steric Demand and Tunable Donor Properties.Inorganic chemistry · 2026Article
- Modular Assembly of Chiral Cp* Clones Unlocks Performant Catalysts for Enantioselective C-H Functionalizations.Journal of the American Chemical Society · 2026Article
- IPr*Dalton transactions (Cambridge, England : 2003) · 2026Article
194 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
8 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The engineering of catalysts with desirable properties can be accelerated by computer-aided design. To achieve this aim, features of molecular catalysts can be condensed into numerical descriptors that can then be used to correlate reactivity and structure. Based on such descriptors, we have introduced topographic steric maps that provide a three-dimensional image of the catalytic pocket-the region of the catalyst where the substrate binds and reacts-enabling it to be visualized and also reshaped by changing various parameters. These topographic steric maps, especially when used in conjunction with density functional theory calculations, enable catalyst structural modifications to be explored quickly, making the online design of new catalysts accessible to the wide chemical community. In this Perspective, we discuss the application of topographic steric maps either to rationalize the behaviour of known catalysts-from synthetic molecular species to metalloenzymes-or to design improved catalysts.
Indexed as
Identifiers
31477851What 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.