PubHawk
August 2023 PMID 37462607

CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein-Ligand Binding Modes.

Hugo Guterres, Wonpil Im

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Mentions

51
Peak: 29 in Jul 2023
across 2 sources since Jul 2023

Extended reach

42,032
potential audience

Total likes

187

Video views

431

Mentions per month

Jul 2023 – Dec 2025

Where it's discussed

  • X / Twitter49 posts
  • YouTube2 videos

AI synopsis

What people are saying

The overall tone reflects a positive reception, with posts calling the workflow 'interesting' and emphasizing its importance for drug discovery. Phrases like 'reliable models' and references to the workflow's capabilities demonstrate curiosity and recognition of its potential impact, though the tone remains largely informative and neutral.

AgreementModerate agreement

Most discussions express approval or neutral acknowledgment of the article, highlighting its relevance and utility in the field.

InterestHigh interest

Participants show high curiosity and enthusiasm, often referencing the workflow's significance or usefulness.

EngagementModerate engagement

Comments demonstrate moderate active engagement, with some sharing personal reactions and mentions of details like specific features.

ImpactModerate impact

The discussions suggest that the publication is viewed as somewhat influential, but more as a valuable contribution rather than a transformative breakthrough.

Abstract in brief

  • This text describes a new workflow called CHARMMGUI Induced Fit Docking (CGUIIFD), which helps predict how drugs (ligands) bind to proteins by accounting for the conformational changes that occur when ligands bind.
  • The workflow creates multiple protein conformations through site refinement, performs docking simulations, and uses molecular dynamics to evaluate the stability and energy of the protein-ligand complexes, achieving about 80% success in matching experimental data within a 2.5 Å RMSD.
  • Overall, CGUIIFD offers a straightforward method to generate reliable models of ligand binding, especially useful for crossdocking scenarios in drug discovery research.]
Read the full abstract

Top posts

Most liked on X and Bluesky
CHARMM-GUI
@CharmmGui · X

CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 105 likes · 30 shares · 2,905 followers View post →
JCIM & JCTC Journals
@JCIM_JCTC · X

CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://t.co/1YSSYq5yMt @guterresh26 #JCIM Vol63 Issue15 #compchem

Sep 14, 2023 · 72 likes · 24 shares · 10,114 followers View post →
JCIM & JCTC Journals
@JCIM_JCTC · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 19, 2023 · 30 shares · 10,114 followers View post →
Alex MacKerell
@alex_mackerell · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 14, 2023 · 24 shares · 2,453 followers View post →
D.
@_damilolo · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 30 shares · 1,963 followers View post →
田舎者(天草地方出身者)
@imoame0801 · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 15, 2023 · 24 shares · 1,435 followers View post →

All mentions

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@ihsanul_arief · X

Menarik https://t.co/A8STQ0W8BO

Aug 21, 2024 · 266 followers View post →
The Christov Lab
@christov_lab · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 21, 2023 · 24 shares · 78 followers View post →
곱슬곱슬
@1105seungju · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 15, 2023 · 24 shares · 36 followers View post →
Hugo Guterres
@guterresh26 · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 15, 2023 · 24 shares · 36 followers View post →
The real Boinc Italy - Boinc in Italiano
@TheBoinc · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 15, 2023 · 24 shares · 475 followers View post →
田舎者(天草地方出身者)
@imoame0801 · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 15, 2023 · 24 shares · 1,435 followers View post →
Stanley Makumire
@stanahz · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 15, 2023 · 24 shares · 207 followers View post →
know thyself（子豚のオリバー)
@thyself_know · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 15, 2023 · 24 shares · 1,222 followers View post →
Shiva Shankar S
@BioShankar · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 15, 2023 · 24 shares · 171 followers View post →
SJ Fan
@SJFan48552412 · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 15, 2023 · 24 shares · 56 followers View post →
Son M. Nguyen ⌬
@sonmchems · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 15, 2023 · 24 shares · 309 followers View post →
Ivan Barvik
@ibarvik · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 14, 2023 · 24 shares · 387 followers View post →
Cheng Tan
@OiniL · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 14, 2023 · 24 shares · 219 followers View post →
Yinying Yao
@YinyingYao · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 14, 2023 · 24 shares · 97 followers View post →
Tengfei Liu
@hzau6 · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 14, 2023 · 24 shares · 99 followers View post →
Searle “IC” Duay
@hottestchemist · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 14, 2023 · 24 shares · 468 followers View post →
Jordi Faraudo Gener @jfaraudo.bsky.social
@Jordi_Faraudo · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 14, 2023 · 24 shares · 456 followers View post →
MachineBiology
@BiologyMachine · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 14, 2023 · 24 shares · 8 followers View post →
Alex MacKerell
@alex_mackerell · X

RT @JCIM_JCTC: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://…

Sep 14, 2023 · 24 shares · 2,453 followers View post →
JCIM & JCTC Journals
@JCIM_JCTC · X

CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics https://t.co/1YSSYq5yMt @guterresh26 #JCIM Vol63 Issue15 #compchem

Sep 14, 2023 · 72 likes · 24 shares · 10,114 followers View post →
Hira_Labo
@hirat62363752 · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 20, 2023 · 30 shares · 164 followers View post →
Edgar Del Carpio
@EHDCG · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 20, 2023 · 30 shares · 222 followers View post →
Rafael M QF-MSc
@anunnaki_bogota · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 19, 2023 · 30 shares · 386 followers View post →
xiaolinpan
@xiaolinpan1 · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 19, 2023 · 30 shares · 50 followers View post →
The real Boinc Italy - Boinc in Italiano
@TheBoinc · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 19, 2023 · 30 shares · 475 followers View post →
JCIM & JCTC Journals
@JCIM_JCTC · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 19, 2023 · 30 shares · 10,114 followers View post →
Withans
@Vannthies · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 19, 2023 · 30 shares · 180 followers View post →
Julio R. Maza
@JulioRMaza1 · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 19, 2023 · 30 shares · 131 followers View post →
Huaxia 史华夏
@Huaxia1210 · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 19, 2023 · 30 shares · 56 followers View post →
Yinying Yao
@YinyingYao · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 19, 2023 · 30 shares · 97 followers View post →
xiaolinpan
@xiaolinpan1 · X

CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes | Journal of Chemical Information and Modeling https://t.co/2hoRDGIXl9

Jul 18, 2023 · 50 followers View post →
Omar Arias-Gaguancela, PhD
@omar_arias_g · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 30 shares · 73 followers View post →
Sreyan
@sreyan000 · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 30 shares · 13 followers View post →
Blue Snow
@bluesnow2023 · X

CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes | Journal of Chemical Information and Modeling https://t.co/EUGcgHRPwy

Jul 18, 2023 · 13 followers View post →
Hugo Guterres
@guterresh26 · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 30 shares · 36 followers View post →
fares salama
@AbuElrayes · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 30 shares · 46 followers View post →
SJ Fan
@SJFan48552412 · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 30 shares · 56 followers View post →
Dr. Selim
@SuleymanSelim · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 30 shares · 382 followers View post →
Andrés M. Escorcia
@AndresMEscorcia · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 30 shares · 121 followers View post →
Cory Kornowicz
@cory_jay44 · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 30 shares · 571 followers View post →
D.
@_damilolo · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 30 shares · 1,963 followers View post →
Emel Timucin
@emel_timucin · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 30 shares · 108 followers View post →
Tharindu Senapathi
@ns_tharindu · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 30 shares · 38 followers View post →
sukanya konar
@sukanyakonar1 · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 30 shares · 31 followers View post →
Pablo Arantes - @pabloarantes.bsky.social
@pablitoarantes · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 30 shares · 667 followers View post →
Shiva Shankar S
@BioShankar · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 30 shares · 171 followers View post →
know thyself（子豚のオリバー)
@thyself_know · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 30 shares · 1,222 followers View post →
maxianora
@maxianora · X

RT @CharmmGui: CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 30 shares · 137 followers View post →
CHARMM-GUI
@CharmmGui · X

CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes https://t.co/9DfBQv0JfR

Jul 18, 2023 · 105 likes · 30 shares · 2,905 followers View post →