ReviewMolecules (Basel, Switzerland)2020
Application of MM-PBSA Methods in Virtual Screening.
Review in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 79 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
79 citing papers in PubMed.
- Structure-guided discovery and evaluation of an EGFR L858R-targeting peptide with antiproliferative activity against ovarian cancer cells.Journal of enzyme inhibition and medicinal chemistry · 2026Article
- Virtual screening and experimental validation of a METTL3-targeting peptide withJournal of enzyme inhibition and medicinal chemistry · 2026Article
- Microbial valorization of pomegranate peel pectin into pectic oligosaccharides with selective anticancer activities: in vitro and in silico evaluation.World journal of microbiology & biotechnology · 2026Article
- Docking-based virtual screening: Past, present, and future.Biophysical journal · 2026Review
- Targeted Design of Novel Antimicrobial Peptides againstACS omega · 2026Article
- Floridoside as a Hinge-Targeted Inhibitor of MAPK13: Atomistic Insights from Molecular Dynamics Simulations.Marine drugs · 2026Article
- A Comprehensive Molecular Modeling Study of Phenyltriazolinone Derivatives as Protoporphyrinogen Oxidase (PPO) Inhibitors.Chemistry & biodiversity · 2026Article
- Molecular dynamics simulation of a novel multi-epitope vaccine design against Salmonella enterica paratyphi A using a computational approach.Irish journal of medical science · 2026Article
- Molecular dynamics simulations of temperature-dependent PET binding in PETase, ThermoPETase, and FAST-PETase.RSC advances · 2026Article
- Virtual screening and molecular dynamics simulations for drug repurposing against autophagy to attenuate blast in cereal plants.Scientific reports · 2026Article
- An efficient computational chemistry approach to generating negative data for drug discovery pipeline validation.Frontiers in bioinformatics · 2026Article
- Integrative Network Pharmacology and Glucose Uptake Studies Identify Potential Phytochemicals From Syzygium cumini as Promising Antidiabetic Agents.Chemistry & biodiversity · 2026Article
- Discovery of a novel Keap1 inhibitor for neurodegeneration through virtual screening and molecular dynamics simulations.PloS one · 2026Article
- In silico evaluation of Ocimum sanctum phytochemicals for diabetic foot ulcer therapy through docking, ADMET, DFT, and molecular dynamics.Scientific reports · 2025Article
- Article
- Theranostic Potential of Copper-64 ATSM Targeting MTHFD2: An In Silico Perspective on Hypoxia-Selective Imaging and Therapy.Cell biochemistry and biophysics · 2025Article
- Computational identification of dual COX-1 and NIK inhibitors from marine microalga Chlorella vulgaris.Journal, genetic engineering & biotechnology · 2025Article
- Synthesis and Antimicrobial Evaluation of Chroman-4-One and Homoisoflavonoid Derivatives.Molecules (Basel, Switzerland) · 2025Article
- Phytocompounds in Precision Dermatology: COX-2 Inhibitors as a Therapeutic Target in Atopic-Prone Skin.Biomolecules · 2025Article
- In silico study of a new class of DNA fluorescent probes: docking, molecular dynamics and quantum chemistry calculations.Journal of molecular modeling · 2025Article
19 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
No grant is acknowledged in the PubMed record.
Abstract
Computer-aided drug design techniques are today largely applied in medicinal chemistry. In particular, receptor-based virtual screening (VS) studies, in which molecular docking represents the gold standard in silico approach, constitute a powerful strategy for identifying novel hit compounds active against the desired target receptor. Nevertheless, the need for improving the ability of docking in discriminating true active ligands from inactive compounds, thus boosting VS hit rates, is still pressing. In this context, the use of binding free energy evaluation approaches can represent a profitable tool for rescoring ligand-protein complexes predicted by docking based on more reliable estimations of ligand-protein binding affinities than those obtained with simple scoring functions. In the present review, we focused our attention on the Molecular Mechanics-Poisson Boltzman Surface Area (MM-PBSA) method for the calculation of binding free energies and its application in VS studies. We provided examples of successful applications of this method in VS campaigns and evaluation studies in which the reliability of this approach has been assessed, thus providing useful guidelines for employing this approach in VS.
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.