On the public citation graph

Along the allostery stream: Recent advances in computational methods for allosteric drug discovery

https://doi.org/10.1002/wcms.1585
0 signed · 342 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.
Claim with ORCID
Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.
See reference health

What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/9780470027318.a9614openalex-snapshot
Methods Applied for the Allosteric Site Revelation
inferredcites →https://doi.org/10.1002/anie.201914525openalex-snapshot
New Promise and Opportunities for Allosteric Kinase Inhibitors
inferredcites →https://doi.org/10.1002/anie.202008734openalex-snapshot
Protein Allostery at Atomic Resolution
inferredcites →https://doi.org/10.1002/cbic.201500196openalex-snapshot
One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites
inferredcites →https://doi.org/10.1002/jcc.25218openalex-snapshot
Recognition of protein allosteric states and residues: Machine learning approaches
inferredcites →https://doi.org/10.1002/jcp.1030540420openalex-snapshot
Enzyme flexibility and enzyme action
inferredcites →https://doi.org/10.1002/med.21317openalex-snapshot
Harnessing Allostery: A Novel Approach to Drug Discovery
inferredcites →https://doi.org/10.1002/med.21418openalex-snapshot
Allosteric Modulation: An Alternate Approach Targeting the Cannabinoid CB1 Receptor
inferredcites →https://doi.org/10.1002/med.21585openalex-snapshot
Emerging roles of allosteric modulators in the regulation of protein‐protein interactions (PPIs): A new paradigm for PPI drug discovery
inferredcites →https://doi.org/10.1002/med.21633openalex-snapshot
Allosteric modulation of G protein‐coupled receptors by amiloride and its derivatives. Perspectives for drug discovery?
inferredcites →https://doi.org/10.1002/minf.201500108openalex-snapshot
A Random Forest Model for Predicting Allosteric and Functional Sites on Proteins
inferredcites →https://doi.org/10.1002/qua.22405openalex-snapshot
A partial nudged elastic band implementation for use with large or explicitly solvated systems
inferredcites →https://doi.org/10.1002/wcms.1367openalex-snapshot
Computational structure‐based drug design: Predicting target flexibility
inferredcites →https://doi.org/10.1002/wcms.1408openalex-snapshot
Formatting biological big data for modern machine learning in drug discovery
inferredcites →https://doi.org/10.1002/wcms.1429openalex-snapshot
From machine learning to deep learning: Advances in scoring functions for protein–ligand docking
inferredcites →https://doi.org/10.1002/wcms.1529openalex-snapshot
Rational design of allosteric modulators: Challenges and successes
inferredcites →https://doi.org/10.1002/wcms.1544openalex-snapshot
Structure based virtual screening: Fast and slow
inferredcites →https://doi.org/10.1002/wcms.18openalex-snapshot
Outstanding challenges in protein–ligand docking and structure‐based virtual screening
inferredcites →https://doi.org/10.1007/978-1-0716-0163-1_1openalex-snapshot
In Silico Laboratory: Tools for Similarity-Based Drug Discovery
inferredcites →https://doi.org/10.1007/978-1-4939-7386-6_18openalex-snapshot
Implementation of the NMR CHEmical Shift Covariance Analysis (CHESCA): A Chemical Biologist’s Approach to Allostery
inferredcites →https://doi.org/10.1007/978-1-61779-465-0_30openalex-snapshot
Accelerated Molecular Dynamics in Computational Drug Design
inferredcites →https://doi.org/10.1007/978-981-13-8719-7_1openalex-snapshot
Allostery in Drug Development
inferredcites →https://doi.org/10.1007/978-981-13-8719-7_10openalex-snapshot
GPCR Allosteric Modulator Discovery
inferredcites →https://doi.org/10.1007/978-981-13-8719-7_13openalex-snapshot
Allosteric Modulators of Protein–Protein Interactions (PPIs)
inferredcites →https://doi.org/10.1007/978-981-13-8719-7_2openalex-snapshot
Dynamic Protein Allosteric Regulation and Disease
inferredcites →https://doi.org/10.1007/978-981-13-8719-7_3openalex-snapshot
Protein Allostery in Rational Drug Design
inferredcites →https://doi.org/10.1007/978-981-13-8719-7_4openalex-snapshot
Progress in Allosteric Database
inferredcites →https://doi.org/10.1007/978-981-13-8719-7_6openalex-snapshot
Characteristics of Allosteric Proteins, Sites, and Modulators
inferredcites →https://doi.org/10.1007/978-981-13-8719-7_7openalex-snapshot
Advances in the Computational Identification of Allosteric Sites and Pathways in Proteins
inferredcites →https://doi.org/10.1007/978-981-13-8719-7_9openalex-snapshot
Interrogating Regulatory Mechanisms in Signaling Proteins by Allosteric Inhibitors and Activators: A Dynamic View Through the Lens of Residue Interaction Networks
inferredcites →https://doi.org/10.1007/bf02738169openalex-snapshot
Folding funnels and conformational transitions via hinge-bending motions
inferredcites →https://doi.org/10.1007/s12551-017-0330-2openalex-snapshot
Normal mode analysis as a method to derive protein dynamics information from the Protein Data Bank
inferredcites →https://doi.org/10.1007/s12551-018-0496-2openalex-snapshot
Precision medicine review: rare driver mutations and their biophysical classification
inferredcites →https://doi.org/10.1016/0022-2836(85)90230-xopenalex-snapshot
Protein normal-mode dynamics: Trypsin inhibitor, crambin, ribonuclease and lysozyme
inferredcites →https://doi.org/10.1016/bs.arcc.2017.06.005openalex-snapshot
Gaussian Accelerated Molecular Dynamics: Theory, Implementation, and Applications
inferredcites →https://doi.org/10.1016/j.ajhg.2016.09.020openalex-snapshot
Proteome-Scale Investigation of Protein Allosteric Regulation Perturbed by Somatic Mutations in 7,000 Cancer Genomes
inferredcites →https://doi.org/10.1016/j.apsb.2017.09.001openalex-snapshot
The current agonists and positive allosteric modulators of α7 nAChR for CNS indications in clinical trials
inferredcites →https://doi.org/10.1016/j.apsb.2018.08.009openalex-snapshot
SHP2 inhibition triggers anti-tumor immunity and synergizes with PD-1 blockade
inferredcites →https://doi.org/10.1016/j.apsb.2019.03.002openalex-snapshot
Targeting the untargetable KRAS in cancer therapy
inferredcites →https://doi.org/10.1016/j.apsb.2020.07.010openalex-snapshot
Tyrosine phosphatase SHP2 inhibitors in tumor-targeted therapies
inferredcites →https://doi.org/10.1016/j.apsb.2020.09.010openalex-snapshot
Mechanism of allosteric activation of SIRT6 revealed by the action of rationally designed activators
inferredcites →https://doi.org/10.1016/j.apsb.2021.03.037openalex-snapshot
Strategies to overcome drug resistance using SHP2 inhibitors
inferredcites →https://doi.org/10.1016/j.apsb.2021.06.015openalex-snapshot
Targeting a cryptic allosteric site of SIRT6 with small-molecule inhibitors that inhibit the migration of pancreatic cancer cells
inferredcites →https://doi.org/10.1016/j.bbagen.2019.07.008openalex-snapshot
Data-driven computational analysis of allosteric proteins by exploring protein dynamics, residue coevolution and residue interaction networks
inferredcites →https://doi.org/10.1016/j.bpc.2013.10.002openalex-snapshot
Multiple conformational selection and induced fit events take place in allosteric propagation
inferredcites →https://doi.org/10.1016/j.bpj.2016.10.042openalex-snapshot
MSMBuilder: Statistical Models for Biomolecular Dynamics
inferredcites →https://doi.org/10.1016/j.bpj.2018.11.3144openalex-snapshot
Cooperative Changes in Solvent Exposure Identify Cryptic Pockets, Switches, and Allosteric Coupling
inferredcites →https://doi.org/10.1016/j.bpj.2019.11.462openalex-snapshot
From Inducing Allosteric Signaling to Exploring the Allosteric Effect of SNPS and Allosteric Polymorphism
inferredcites →https://doi.org/10.1016/j.cbpa.2020.11.007openalex-snapshot
Allosteric SHP2 inhibitors in cancer: Targeting the intersection of RAS, resistance, and the immune microenvironment
inferredcites →https://doi.org/10.1016/j.cell.2011.10.049openalex-snapshot
Hot Spots for Allosteric Regulation on Protein Surfaces
inferredcites →https://doi.org/10.1016/j.cell.2013.03.034openalex-snapshot
Allostery in Disease and in Drug Discovery
inferredcites →https://doi.org/10.1016/j.cell.2018.01.006openalex-snapshot
Targeting KRAS Mutant Cancers with a Covalent G12C-Specific Inhibitor
inferredcites →https://doi.org/10.1016/j.chembiol.2016.06.017openalex-snapshot
Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase
inferredcites →https://doi.org/10.1016/j.chembiol.2017.06.017openalex-snapshot
Potent and Selective Covalent Quinazoline Inhibitors of KRAS G12C
inferredcites →https://doi.org/10.1016/j.csbj.2016.06.002openalex-snapshot
Biophysical and computational methods to analyze amino acid interaction networks in proteins
inferredcites →https://doi.org/10.1016/j.csbj.2018.11.008openalex-snapshot
Genetic Mutations in the S-loop of Human Glutathione Synthetase: Links Between Substrate Binding, Active Site Structure and Allostery
inferredcites →https://doi.org/10.1016/j.csbj.2019.08.008openalex-snapshot
Current computational methods for predicting protein interactions of natural products
inferredcites →https://doi.org/10.1016/j.csbj.2019.12.006openalex-snapshot
Machine learning applications in drug development
inferredcites →https://doi.org/10.1016/j.csbj.2020.03.016openalex-snapshot
Both intra and inter-domain interactions define the intrinsic dynamics and allosteric mechanism in DNMT1s
inferredcites →https://doi.org/10.1016/j.csbj.2020.03.023openalex-snapshot
Ca 2+ -based allosteric switches and shape shifting in RGLG1 VWA domain
inferredcites →https://doi.org/10.1016/j.csbj.2020.06.020openalex-snapshot
Essential site scanning analysis: A new approach for detecting sites that modulate the dispersion of protein global motions
inferredcites →https://doi.org/10.1016/j.csbj.2020.06.025openalex-snapshot
Energy flow and intersubunit signalling in GSAM: A non-equilibrium molecular dynamics study
inferredcites →https://doi.org/10.1016/j.csbj.2020.10.026openalex-snapshot
Allosteric inhibition explained through conformational ensembles sampling distinct “mixed” states
inferredcites →https://doi.org/10.1016/j.csbj.2021.01.044openalex-snapshot
Mechanistic insights into the effect of phosphorylation on Ras conformational dynamics and its interactions with cell signaling proteins
inferredcites →https://doi.org/10.1016/j.csbj.2021.02.018openalex-snapshot
Structure-based molecular modeling in SAR analysis and lead optimization
inferredcites →https://doi.org/10.1016/j.csbj.2021.03.036openalex-snapshot
Computational study on the allosteric mechanism of Leishmania major IF4E-1 by 4E-interacting protein-1: Unravelling the determinants of m 7 GTP cap recognition
inferredcites →https://doi.org/10.1016/j.csbj.2021.06.030openalex-snapshot
Integration strategies of multi-omics data for machine learning analysis
inferredcites →https://doi.org/10.1016/j.csbj.2021.07.008openalex-snapshot
Insights into the molecular mechanism of positive cooperativity between partial agonist MK-8666 and full allosteric agonist AP8 of hGPR40 by Gaussian accelerated molecular dynamics (GaMD) simulations
inferredcites →https://doi.org/10.1016/j.ddtec.2012.07.007openalex-snapshot
The concept of allosteric modulation: an overview
inferredcites →https://doi.org/10.1016/j.drudis.2014.07.012openalex-snapshot
Recent computational advances in the identification of allosteric sites in proteins
inferredcites →https://doi.org/10.1016/j.drudis.2014.10.012openalex-snapshot
Machine-learning approaches in drug discovery: methods and applications
inferredcites →https://doi.org/10.1016/j.drudis.2017.08.010openalex-snapshot
From machine learning to deep learning: progress in machine intelligence for rational drug discovery
inferredcites →https://doi.org/10.1016/j.drudis.2017.10.001openalex-snapshot
Discovery of hidden allosteric sites as novel targets for allosteric drug design
inferredcites →https://doi.org/10.1016/j.drudis.2019.10.006openalex-snapshot
Emergence of allosteric drug-resistance mutations: new challenges for allosteric drug discovery
inferredcites →https://doi.org/10.1016/j.drudis.2020.12.001openalex-snapshot
Allosteric binding sites at the receptor–lipid bilayer interface: novel targets for GPCR drug discovery
inferredcites →https://doi.org/10.1016/j.ijbiomac.2019.12.020openalex-snapshot
Insight into the mechanism of allosteric activation of PI3Kα by oncoprotein K-Ras4B
inferredcites →https://doi.org/10.1016/j.isci.2019.10.002openalex-snapshot
Revealing a Mutant-Induced Receptor Allosteric Mechanism for the Thyroid Hormone Resistance
inferredcites →https://doi.org/10.1016/j.isci.2020.100857openalex-snapshot
Allosteric Regulation of Hsp90α’s Activity by Small Molecules Targeting the Middle Domain of the Chaperone
inferredcites →https://doi.org/10.1016/j.isci.2020.101414openalex-snapshot
Holo-Omics: Integrated Host-Microbiota Multi-omics for Basic and Applied Biological Research
inferredcites →https://doi.org/10.1016/j.isci.2020.101433openalex-snapshot
Interleukin-10 and Small Molecule SHIP1 Allosteric Regulators Trigger Anti-inflammatory Effects through SHIP1/STAT3 Complexes
inferredcites →https://doi.org/10.1016/j.isci.2021.102044openalex-snapshot
Integrative approaches in cryogenic electron microscopy: Recent advances in structural biology and future perspectives
inferredcites →https://doi.org/10.1016/j.isci.2021.102414openalex-snapshot
Estradiol induces allosteric coupling and partitioning of sex-hormone-binding globulin monomers among conformational states
inferredcites →https://doi.org/10.1016/j.isci.2021.102438openalex-snapshot
The mechanism of full activation of tumor suppressor PTEN at the phosphoinositide-enriched membrane
inferredcites →https://doi.org/10.1016/j.isci.2021.102925openalex-snapshot
A panoramic view of proteomics and multiomics in precision health
inferredcites →https://doi.org/10.1016/j.jmb.2013.04.009openalex-snapshot
Unraveling Hidden Regulatory Sites in Structurally Homologous Metalloproteases
inferredcites →https://doi.org/10.1016/j.jmb.2019.07.012openalex-snapshot
On the Allosteric Effect of nsSNPs and the Emerging Importance of Allosteric Polymorphism
inferredcites →https://doi.org/10.1016/j.jmb.2020.09.002openalex-snapshot
Structural Features that Distinguish Inactive and Active PI3K Lipid Kinases
inferredcites →https://doi.org/10.1016/j.jmgm.2012.07.006openalex-snapshot
Toward understanding the molecular basis for chemical allosteric modulator design
inferredcites →https://doi.org/10.1016/j.jmgm.2012.12.011openalex-snapshot
Toward an understanding of the sequence and structural basis of allosteric proteins
inferredcites →https://doi.org/10.1016/j.pharmthera.2015.10.002openalex-snapshot
Allosteric small-molecule kinase inhibitors
inferredcites →https://doi.org/10.1016/j.pharmthera.2019.06.007openalex-snapshot
Drugging K-RasG12C through covalent inhibitors: Mission possible?
inferredcites →https://doi.org/10.1016/j.pharmthera.2019.107406openalex-snapshot
Targeting epigenetic machinery: Emerging novel allosteric inhibitors
inferredcites →https://doi.org/10.1016/j.sbi.2015.10.004openalex-snapshot
Allosteric sites: remote control in regulation of protein activity
inferredcites →https://doi.org/10.1016/j.sbi.2018.10.008openalex-snapshot
On the perturbation nature of allostery: sites, mutations, and signal modulation
inferredcites →https://doi.org/10.1016/j.sbi.2019.09.004openalex-snapshot
Macromolecular complex in recognition and proteolysis of amyloid precursor protein in Alzheimer’s disease
inferredcites →https://doi.org/10.1016/j.sbi.2020.01.010openalex-snapshot
Allosteric drugs and mutations: chances, challenges, and necessity
inferredcites →https://doi.org/10.1016/j.sbi.2021.06.002openalex-snapshot
Making the invisible visible: Toward structural characterization of allosteric states, interaction networks, and allosteric regulatory mechanisms in protein kinases
inferredcites →https://doi.org/10.1016/j.scib.2021.01.023openalex-snapshot
Identification of an allosteric hotspot for additive activation of PPARγ in antidiabetic effects
inferredcites →https://doi.org/10.1016/j.str.2005.02.002openalex-snapshot
Usefulness and Limitations of Normal Mode Analysis in Modeling Dynamics of Biomolecular Complexes
inferredcites →https://doi.org/10.1016/j.str.2016.03.008openalex-snapshot
Identifying Allosteric Hotspots with Dynamics: Application to Inter- and Intra-species Conservation
inferredcites →https://doi.org/10.1016/j.str.2017.01.008openalex-snapshot
Predicting Protein Dynamics and Allostery Using Multi-Protein Atomic Distance Constraints
inferredcites →https://doi.org/10.1016/j.str.2019.01.003openalex-snapshot
Allostery in Its Many Disguises: From Theory to Applications
inferredcites →https://doi.org/10.1016/j.str.2019.01.014openalex-snapshot
Toward Comprehensive Allosteric Control over Protein Activity
inferredcites →https://doi.org/10.1016/j.tibs.2010.04.009openalex-snapshot
Induced fit, conformational selection and independent dynamic segments: an extended view of binding events
inferredcites →https://doi.org/10.1016/j.tibs.2019.09.007openalex-snapshot
Renaissance of Allostery to Disrupt Protein Kinase Interactions
inferredcites →https://doi.org/10.1016/j.tips.2007.06.008openalex-snapshot
Allosteric enhancers, allosteric agonists and ago-allosteric modulators: where do they bind and how do they act?
inferredcites →https://doi.org/10.1016/j.tips.2020.02.001openalex-snapshot
Combining Allosteric and Orthosteric Drugs to Overcome Drug Resistance
inferredcites →https://doi.org/10.1016/j.tips.2020.04.006openalex-snapshot
Allosteric Modulation of Neurotransmitter Transporters as a Therapeutic Strategy
inferredcites →https://doi.org/10.1016/j.tips.2020.12.005openalex-snapshot
Biased Allosteric Modulators: New Frontiers in GPCR Drug Discovery
inferredcites →https://doi.org/10.1016/j.ymeth.2015.11.023openalex-snapshot
Cryo electron microscopy to determine the structure of macromolecular complexes
inferredcites →https://doi.org/10.1016/s0006-3495(04)74086-2openalex-snapshot
Small-World Communication of Residues and Significance for Protein Dynamics
inferredcites →https://doi.org/10.1016/s0022-2836(63)80091-1openalex-snapshot
Allosteric proteins and cellular control systems
inferredcites →https://doi.org/10.1016/s0022-2836(65)80285-6openalex-snapshot
On the nature of allosteric transitions: A plausible model
inferredcites →https://doi.org/10.1017/nws.2014.4openalex-snapshot
Structure of complex networks: Quantifying edge-to-edge relations by failure-induced flow redistribution
inferredcites →https://doi.org/10.1021/acs.accounts.5b00516openalex-snapshot
Protein Binding Pocket Dynamics
inferredcites →https://doi.org/10.1021/acs.accounts.6b00491openalex-snapshot
Forging the Basis for Developing Protein–Ligand Interaction Scoring Functions
inferredcites →https://doi.org/10.1021/acs.accounts.8b00570openalex-snapshot
Allosteric Methods and Their Applications: Facilitating the Discovery of Allosteric Drugs and the Investigation of Allosteric Mechanisms
inferredcites →https://doi.org/10.1021/acs.accounts.9b00613openalex-snapshot
Investigating Cryptic Binding Sites by Molecular Dynamics Simulations
inferredcites →https://doi.org/10.1021/acs.chemrev.5b00542openalex-snapshot
Ras Conformational Ensembles, Allostery, and Signaling
inferredcites →https://doi.org/10.1021/acs.chemrev.5b00544openalex-snapshot
Controlling Allosteric Networks in Proteins
inferredcites →https://doi.org/10.1021/acs.chemrev.5b00631openalex-snapshot
Emerging Computational Methods for the Rational Discovery of Allosteric Drugs
inferredcites →https://doi.org/10.1021/acs.chemrev.5b00656openalex-snapshot
Practical Strategies and Concepts in GPCR Allosteric Modulator Discovery: Recent Advances with Metabotropic Glutamate Receptors
inferredcites →https://doi.org/10.1021/acs.chemrev.5b00718openalex-snapshot
Advances in NMR Methods To Map Allosteric Sites: From Models to Translation
inferredcites →https://doi.org/10.1021/acs.chemrev.8b00728openalex-snapshot
Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery
inferredcites →https://doi.org/10.1021/acs.chemrev.8b00760openalex-snapshot
Symmetry, Rigidity, and Allosteric Signaling: From Monomeric Proteins to Molecular Machines
inferredcites →https://doi.org/10.1021/acs.jcim.6b00039openalex-snapshot
Motions of Allosteric and Orthosteric Ligand-Binding Sites in Proteins are Highly Correlated
inferredcites →https://doi.org/10.1021/acs.jcim.6b00775openalex-snapshot
Perturbation–Response Scanning Reveals Key Residues for Allosteric Control in Hsp70
inferredcites →https://doi.org/10.1021/acs.jcim.7b00014openalex-snapshot
Improved Method for the Identification and Validation of Allosteric Sites
inferredcites →https://doi.org/10.1021/acs.jcim.7b00630openalex-snapshot
Allosteric Modulation of Human Hsp90α Conformational Dynamics
inferredcites →https://doi.org/10.1021/acs.jcim.9b00332openalex-snapshot
D3Pockets: A Method and Web Server for Systematic Analysis of Protein Pocket Dynamics
inferredcites →https://doi.org/10.1021/acs.jcim.9b00447openalex-snapshot
Probing Protein Allostery as a Residue-Specific Concept via Residue Response Maps
inferredcites →https://doi.org/10.1021/acs.jctc.0c00991openalex-snapshot
Extensible and Scalable Adaptive Sampling on Supercomputers
inferredcites →https://doi.org/10.1021/acs.jctc.0c01154openalex-snapshot
What Markov State Models Can and Cannot Do: Correlation versus Path-Based Observables in Protein-Folding Models
inferredcites →https://doi.org/10.1021/acs.jctc.5b00743openalex-snapshot
PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov Models
inferredcites →https://doi.org/10.1021/acs.jctc.6b00931openalex-snapshot
Gaussian Accelerated Molecular Dynamics in NAMD
inferredcites →https://doi.org/10.1021/acs.jmedchem.0c01170openalex-snapshot
Identification of TNO155, an Allosteric SHP2 Inhibitor for the Treatment of Cancer
inferredcites →https://doi.org/10.1021/acs.jmedchem.5b01011openalex-snapshot
Discovery of Novel 15-Lipoxygenase Activators To Shift the Human Arachidonic Acid Metabolic Network toward Inflammation Resolution
inferredcites →https://doi.org/10.1021/acs.jmedchem.7b01844openalex-snapshot
Small Molecule Allosteric Modulators of G-Protein-Coupled Receptors: Drug–Target Interactions
inferredcites →https://doi.org/10.1021/acs.jmedchem.8b00315openalex-snapshot
Novel Allosteric Activators for Ferroptosis Regulator Glutathione Peroxidase 4
inferredcites →https://doi.org/10.1021/acs.jmedchem.8b01749openalex-snapshot
Allosteric Modulator Discovery: From Serendipity to Structure-Based Design
inferredcites →https://doi.org/10.1021/acs.jmedchem.9b00089openalex-snapshot
Kinase Atlas: Druggability Analysis of Potential Allosteric Sites in Kinases
inferredcites →https://doi.org/10.1021/acs.jmedchem.9b01720openalex-snapshot
Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C
inferredcites →https://doi.org/10.1021/acs.jpcb.0c09742openalex-snapshot
Machine Learning of Allosteric Effects: The Analysis of Ligand-Induced Dynamics to Predict Functional Effects in TRAP1
inferredcites →https://doi.org/10.1021/acs.jpcb.0c11562openalex-snapshot
Bcl-xL Dynamics under the Lens of Protein Structure Networks
inferredcites →https://doi.org/10.1021/acs.jpcb.0c11604openalex-snapshot
Dynamic Community Composition Unravels Allosteric Communication in PDZ3
inferredcites →https://doi.org/10.1021/acs.jpclett.1c00045openalex-snapshot
Machine Learning Prediction of Allosteric Drug Activity from Molecular Dynamics
inferredcites →https://doi.org/10.1021/acs.jpclett.1c01253openalex-snapshot
Allosteric Type and Pathways Are Governed by the Forces of Protein–Ligand Binding
inferredcites →https://doi.org/10.1021/acscatal.9b02556openalex-snapshot
Deactivation Pathway of Ras GTPase Underlies Conformational Substates as Targets for Drug Design
inferredcites →https://doi.org/10.1021/acscentsci.7b00211openalex-snapshot
Allosteric Communication Networks in Proteins Revealed through Pocket Crosstalk Analysis
inferredcites →https://doi.org/10.1021/acscentsci.7b00396openalex-snapshot
Toward Understanding “the Ways” of Allosteric Drugs
inferredcites →https://doi.org/10.1021/acsmedchemlett.8b00382openalex-snapshot
Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity
inferredcites →https://doi.org/10.1021/acsomega.9b02697openalex-snapshot
Computational Analysis of Crystallization Additives for the Identification of New Allosteric Sites
inferredcites →https://doi.org/10.1021/ar5002999openalex-snapshot
Markov State Models Provide Insights into Dynamic Modulation of Protein Function
inferredcites →https://doi.org/10.1021/bi5013595openalex-snapshot
Targeting a Cryptic Allosteric Site for Selective Inhibition of the Oncogenic Protein Tyrosine Phosphatase Shp2
inferredcites →https://doi.org/10.1021/cr900095eopenalex-snapshot
Normal Mode Analysis of Biomolecular Structures: Functional Mechanisms of Membrane Proteins
inferredcites →https://doi.org/10.1021/ct100605vopenalex-snapshot
On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations
inferredcites →https://doi.org/10.1021/ct300284copenalex-snapshot
Routine Access to Millisecond Time Scale Events with Accelerated Molecular Dynamics
inferredcites →https://doi.org/10.1021/ct300395hopenalex-snapshot
Identifying Allosteric Binding Sites in Proteins with a Two-State Go Model for Novel Allosteric Effector Discovery
inferredcites →https://doi.org/10.1021/ct400514popenalex-snapshot
Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units
inferredcites →https://doi.org/10.1021/jacs.7b12191openalex-snapshot
Markov State Models: From an Art to a Science
inferredcites →https://doi.org/10.1038/aps.2017.55openalex-snapshot
A novel allosteric site in casein kinase 2α discovered using combining bioinformatics and biochemistry methods
inferredcites →https://doi.org/10.1038/msb.2010.65openalex-snapshot
An interdomain sector mediating allostery in Hsp70 molecular chaperones
inferredcites →https://doi.org/10.1038/nature11500openalex-snapshot
The spatial architecture of protein function and adaptation
inferredcites →https://doi.org/10.1038/nature12595openalex-snapshot
Structural basis for modulation of a G-protein-coupled receptor by allosteric drugs
inferredcites →https://doi.org/10.1038/nature12735openalex-snapshot
Activation and allosteric modulation of a muscarinic acetylcholine receptor
inferredcites →https://doi.org/10.1038/nature12796openalex-snapshot
K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions
inferredcites →https://doi.org/10.1038/nature13001openalex-snapshot
The ensemble nature of allostery
inferredcites →https://doi.org/10.1038/nature18621openalex-snapshot
Allosteric inhibition of SHP2 phosphatase inhibits cancers driven by receptor tyrosine kinases
inferredcites →https://doi.org/10.1038/nbt1206-1565openalex-snapshot
What is a support vector machine?
inferredcites →https://doi.org/10.1038/nchem.1821openalex-snapshot
Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways
inferredcites →https://doi.org/10.1038/ncomms12477openalex-snapshot
Prediction of allosteric sites and mediating interactions through bond-to-bond propensities
inferredcites →https://doi.org/10.1038/ncomms4287openalex-snapshot
A novel allosteric mechanism in the cysteine peptidase cathepsin K discovered by computational methods
inferredcites →https://doi.org/10.1038/ncomms4397openalex-snapshot
Activation pathway of Src kinase reveals intermediate states as targets for drug design
inferredcites →https://doi.org/10.1038/nrd3139openalex-snapshot
Virtual screening: an endless staircase?
inferredcites →https://doi.org/10.1038/nrd4052openalex-snapshot
Emerging paradigms in GPCR allostery: implications for drug discovery
inferredcites →https://doi.org/10.1038/s41467-019-11062-7openalex-snapshot
Cryptic pocket formation underlies allosteric modulator selectivity at muscarinic GPCRs
inferredcites →https://doi.org/10.1038/s41467-020-17618-2openalex-snapshot
Mapping allosteric communications within individual proteins
inferredcites →https://doi.org/10.1038/s41467-021-25020-9openalex-snapshot
Activation pathway of a G protein-coupled receptor uncovers conformational intermediates as targets for allosteric drug design
inferredcites →https://doi.org/10.1038/s41557-018-0077-9openalex-snapshot
Towards simple kinetic models of functional dynamics for a kinase subfamily
inferredcites →https://doi.org/10.1038/s41573-019-0024-5openalex-snapshot
Applications of machine learning in drug discovery and development
inferredcites →https://doi.org/10.1038/s41573-019-0050-3openalex-snapshot
Rethinking drug design in the artificial intelligence era
inferredcites →https://doi.org/10.1038/s41586-019-1694-1openalex-snapshot
The clinical KRAS(G12C) inhibitor AMG 510 drives anti-tumour immunity
inferredcites →https://doi.org/10.1038/s41586-020-2117-zopenalex-snapshot
An open-source drug discovery platform enables ultra-large virtual screens
inferredcites →https://doi.org/10.1038/s41586-020-2833-4openalex-snapshot
Atomic-resolution protein structure determination by cryo-EM
inferredcites →https://doi.org/10.1038/s41586-021-03819-2openalex-snapshot
Highly accurate protein structure prediction with AlphaFold
inferredcites →https://doi.org/10.1038/s41589-018-0150-0openalex-snapshot
Identification of a cellularly active SIRT6 allosteric activator
inferredcites →https://doi.org/10.1038/s41592-020-01049-4openalex-snapshot
CryoDRGN: reconstruction of heterogeneous cryo-EM structures using neural networks
inferredcites →https://doi.org/10.1038/s41592-021-01220-5openalex-snapshot
Deep learning-based mixed-dimensional Gaussian mixture model for characterizing variability in cryo-EM
inferredcites →https://doi.org/10.1038/s41598-017-10697-0openalex-snapshot
Millisecond dynamics of BTK reveal kinome-wide conformational plasticity within the apo kinase domain
inferredcites →https://doi.org/10.1038/s41598-018-27992-zopenalex-snapshot
Allostery and cooperativity in multimeric proteins: bond-to-bond propensities in ATCase
inferredcites →https://doi.org/10.1038/s42003-020-01350-0openalex-snapshot
Spatiotemporal identification of druggable binding sites using deep learning
inferredcites →https://doi.org/10.1038/srep07306openalex-snapshot
A Tool Set to Map Allosteric Networks through the NMR Chemical Shift Covariance Analysis
inferredcites →https://doi.org/10.1039/c1cp22100kopenalex-snapshot
Studying functional dynamics in bio-molecules using accelerated molecular dynamics
inferredcites →https://doi.org/10.1039/c4mb00088aopenalex-snapshot
Uncovering allosteric pathways in caspase-1 using Markov transient analysis and multiscale community detection
inferredcites →https://doi.org/10.1039/c5cs00911aopenalex-snapshot
Drugging Ras GTPase: a comprehensive mechanistic and signaling structural view
inferredcites →https://doi.org/10.1039/c7cp08586aopenalex-snapshot
Molecular mechanism of 15-lipoxygenase allosteric activation and inhibition
inferredcites →https://doi.org/10.1039/c9np00064jopenalex-snapshot
Natural allosteric modulators and their biological targets: molecular signatures and mechanisms
inferredcites →https://doi.org/10.1039/d0sc01676dopenalex-snapshot
PI3K inhibitors: review and new strategies
inferredcites →https://doi.org/10.1039/d0sc05131dopenalex-snapshot
Discovery of cryptic allosteric sites using reversed allosteric communication by a combined computational and experimental strategy
inferredcites →https://doi.org/10.1063/1.1755656openalex-snapshot
Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules
showing the first 200 of 274 · page through all 274

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/cbdv.202501571openalex-snapshot
In Silico Screening of Flavonoids From Cycas as Potential Aromatase Inhibitors for Breast Cancer Therapy and Estimation of Total Flavonoid Content and LC–MS Analysis of Cycas revoluta Extract
inferred← citeshttps://doi.org/10.1002/cbic.202200776openalex-snapshot
Structure‐Based Drug Discovery with Deep Learning**
inferred← citeshttps://doi.org/10.1002/ddr.22100openalex-snapshot
Allosteric modulation of SHP2: Quest from known to unknown
inferred← citeshttps://doi.org/10.1002/med.70036openalex-snapshot
Unlocking Multiscale Allosteric Mechanisms: Advanced Computational Strategies for Drug Discovery
inferred← citeshttps://doi.org/10.1002/med.70048openalex-snapshot
Unravelling Structure‐Based Molecular Activation and Antagonism of Protease‐Activated Receptors for Drug Design
inferred← citeshttps://doi.org/10.1002/wcms.70003openalex-snapshot
Advances in the Simulations of Enzyme Reactivity in the Dawn of the Artificial Intelligence Age
inferred← citeshttps://doi.org/10.1007/s11684-026-1263-6openalex-snapshot
From physics-based intelligence to molecular design: linking mechanistic learning across scales
inferred← citeshttps://doi.org/10.1007/s12033-024-01307-2openalex-snapshot
Scaffold Hopping Method for Design and Development of Potential Allosteric AKT Inhibitors
inferred← citeshttps://doi.org/10.1016/b978-0-323-95502-7.00202-5openalex-snapshot
Finding Second-Generation Pharmacochaperones: Getting Help From Computational Methods
inferred← citeshttps://doi.org/10.1016/j.bcp.2025.116997openalex-snapshot
TCPTP inhibition as a novel therapeutic strategy for esophageal squamous cell carcinoma: discovery and efficacy of COH29
inferred← citeshttps://doi.org/10.1016/j.bioorg.2023.106390openalex-snapshot
Green and efficient one-pot three-component synthesis of novel drug-like furo[2,3-d]pyrimidines as potential active site inhibitors and putative allosteric hotspots modulators of both SARS-CoV-2 MPro and PLPro
inferred← citeshttps://doi.org/10.1016/j.biopha.2023.114574openalex-snapshot
RETRACTED: Research progress of indole-fused derivatives as allosteric modulators: Opportunities for drug development
inferred← citeshttps://doi.org/10.1016/j.celrep.2026.117632openalex-snapshot
Structural mechanisms for self-activation of protease-activated receptor 4 by tethered ligand
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2022.107708openalex-snapshot
Coarse grained modelling highlights the binding differences in the two different allosteric sites of the Human Kinesin EG5 and its implications in inhibitor design
inferred← citeshttps://doi.org/10.1016/j.csbj.2021.11.010openalex-snapshot
Atomic-scale insights into allosteric inhibition and evolutional rescue mechanism of Streptococcus thermophilus Cas9 by the anti-CRISPR protein AcrIIA6
inferred← citeshttps://doi.org/10.1016/j.csbj.2024.04.047openalex-snapshot
AlloViz: A tool for the calculation and visualisation of protein allosteric communication networks
inferred← citeshttps://doi.org/10.1016/j.drudis.2022.03.012openalex-snapshot
Computational elucidation of allosteric communication in proteins for allosteric drug design
inferred← citeshttps://doi.org/10.1016/j.drudis.2025.104466openalex-snapshot
Recent advances in computational strategies for allosteric site prediction: Machine learning, molecular dynamics, and network-based approaches
inferred← citeshttps://doi.org/10.1016/j.fmre.2024.04.021openalex-snapshot
Role of artificial intelligence in revolutionizing drug discovery
inferred← citeshttps://doi.org/10.1016/j.jmb.2022.167481openalex-snapshot
Explaining and Predicting Allostery with Allosteric Database and Modern Analytical Techniques
inferred← citeshttps://doi.org/10.1016/j.jmb.2022.167610openalex-snapshot
Allostery and Missense Mutations as Intermittently Linked Promising Aspects of Modern Computational Drug Discovery
inferred← citeshttps://doi.org/10.1016/j.jmb.2022.167626openalex-snapshot
Therapeutic Targeting the Allosteric Cysteinome of RAS and Kinase Families
inferred← citeshttps://doi.org/10.1016/j.jmb.2022.167730openalex-snapshot
Mechanistic Insights into the Long-range Allosteric Regulation of KRAS Via Neurofibromatosis Type 1 (NF1) Scaffold Upon SPRED1 Loading
inferred← citeshttps://doi.org/10.1016/j.jmb.2025.168998openalex-snapshot
Identification and understanding of allostery hotspots in proteins: Integration of deep mutational scanning and multi-faceted computational analyses
inferred← citeshttps://doi.org/10.1016/j.jmb.2025.169050openalex-snapshot
Allostery in Disease: Anticancer Drugs, Pockets, and the Tumor Heterogeneity Challenge
inferred← citeshttps://doi.org/10.1016/j.jmb.2025.169060openalex-snapshot
The Evolving Landscape of Protein Allostery: From Computational and Experimental Perspectives
inferred← citeshttps://doi.org/10.1016/j.jmb.2025.169326openalex-snapshot
Deciphering Allosteric Disease Mutations Through Intrinsic Dynamics
inferred← citeshttps://doi.org/10.1016/j.phrs.2024.107574openalex-snapshot
Targeting cryptic allosteric sites of G protein-coupled receptors as a novel strategy for biased drug discovery
inferred← citeshttps://doi.org/10.1016/j.sbi.2023.102701openalex-snapshot
Progressive computational approaches to facilitate decryption of allosteric mechanism and drug discovery
inferred← citeshttps://doi.org/10.1016/j.sbi.2023.102737openalex-snapshot
Allosteric communication and signal transduction in proteins
inferred← citeshttps://doi.org/10.1016/j.sbi.2024.102774openalex-snapshot
Machine learning approaches in predicting allosteric sites
inferred← citeshttps://doi.org/10.1016/j.sbi.2024.102975openalex-snapshot
Computational advances in discovering cryptic pockets for drug discovery
inferred← citeshttps://doi.org/10.1016/j.sbi.2025.103149openalex-snapshot
How residence time works in allosteric drugs
inferred← citeshttps://doi.org/10.1017/s0033583524000209openalex-snapshot
Allostery
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00398openalex-snapshot
Mining the Dynamical Properties of Substrate and FAD Binding Pockets of LSD1: Hints for New Inhibitor Design Direction
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01033openalex-snapshot
Allofusion: Allosteric Site Prediction Based on Language Models and Multi-Feature Fusion
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c01695openalex-snapshot
Harnessing Reversed Allosteric Communication: A Novel Strategy for Allosteric Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c01619openalex-snapshot
Identification of an Unexplored Dynamic Allosteric Site on the Activation Pathway of the Vasopressin V2 Receptor
inferred← citeshttps://doi.org/10.1021/acs.orglett.6c03145openalex-snapshot
Divergent Electrochemical Tandem Addition/Cyclization of Isothiocyanates with Allylamines: Access to Thiazolidin-2-imines and Benzothiazoles
inferred← citeshttps://doi.org/10.1021/acsomega.5c01263openalex-snapshot
AlloBench: A Data Set Pipeline for the Development and Benchmarking of Allosteric Site Prediction Tools
inferred← citeshttps://doi.org/10.1021/jacs.3c12494openalex-snapshot
Modulation of Allostery with Multiple Mechanisms by Hotspot Mutations in TetR
inferred← citeshttps://doi.org/10.1038/s41392-024-01803-6openalex-snapshot
G protein-coupled receptors (GPCRs): advances in structures, mechanisms and drug discovery
inferred← citeshttps://doi.org/10.1039/d3sc90185hopenalex-snapshot
A focus on harnessing big data and artificial intelligence: revolutionizing drug discovery from traditional Chinese medicine sources
inferred← citeshttps://doi.org/10.1042/bcj20210528openalex-snapshot
Allosteric pluripotency: challenges and opportunities
inferred← citeshttps://doi.org/10.1055/a-2774-1477openalex-snapshot
Electrochemical Synthesis of Pyrrolo[1,2-a]quinoxalines by Cyclization of 2-(1H-pyrrol-1-yl)anilines and Alcohols
inferred← citeshttps://doi.org/10.1063/5.0248589openalex-snapshot
Machine learning in molecular biophysics: Protein allostery, multi-level free energy simulations, and lipid phase transitions
inferred← citeshttps://doi.org/10.1093/nar/gkad279openalex-snapshot
AlloReverse: multiscale understanding among hierarchical allosteric regulations
inferred← citeshttps://doi.org/10.1101/2024.12.18.629081openalex-snapshot
Electron-density informed effective and reliable de novo molecular design and lead optimization with ED2Mol
inferred← citeshttps://doi.org/10.1109/tensymp61132.2024.10752307openalex-snapshot
Enhanced QSAR Modeling for Drug Discovery: Leveraging Advanced Computational Tools and Techniques
inferred← citeshttps://doi.org/10.1186/s13321-024-00882-5openalex-snapshot
MEF-AlloSite: an accurate and robust Multimodel Ensemble Feature selection for the Allosteric Site identification model
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1011438openalex-snapshot
Pathfinder: Protein folding pathway prediction based on conformational sampling
inferred← citeshttps://doi.org/10.15302/j-qb-022-0296openalex-snapshot
Mapping allosteric pathway in NIa‐Pro using computational approach
inferred← citeshttps://doi.org/10.21203/rs.3.rs-6427090/v1openalex-snapshot
Conformational mapping of GPCR activation: dynamic allosteric site discovery in V2R through MD-MSM and mutual information analysis
inferred← citeshttps://doi.org/10.2174/0115701638326869250207060616openalex-snapshot
In-silico Approaches for Drug Designing Technology: Bridging Discovery and Development
inferred← citeshttps://doi.org/10.2174/012210299x411339260202160840openalex-snapshot
Artificial Intelligence in Drug Discovery and Diagnosis: Challenges, Opportunities, and Strategies
inferred← citeshttps://doi.org/10.26434/chemrxiv-2022-1w1q3openalex-snapshot
Allosteric Modulation of PCSK9-LDLR Interaction: Can Structureless Loops be Drug Targets?
inferred← citeshttps://doi.org/10.3389/fcell.2021.808864openalex-snapshot
Deciphering the Mechanism of Gilteritinib Overcoming Lorlatinib Resistance to the Double Mutant I1171N/F1174I in Anaplastic Lymphoma Kinase
inferred← citeshttps://doi.org/10.3389/fmolb.2022.1070328openalex-snapshot
Recent applications of computational methods to allosteric drug discovery
inferred← citeshttps://doi.org/10.3389/fmolb.2022.860962openalex-snapshot
Autopromotion of K-Ras4B Feedback Activation Through an SOS-Mediated Long-Range Allosteric Effect
inferred← citeshttps://doi.org/10.3389/fmolb.2022.933676openalex-snapshot
The Role of Conformational Dynamics and Allostery in the Control of Distinct Efficacies of Agonists to the Glucocorticoid Receptor
inferred← citeshttps://doi.org/10.3389/fphar.2022.862504openalex-snapshot
Mechanistic Insights Into Co-Administration of Allosteric and Orthosteric Drugs to Overcome Drug-Resistance in T315I BCR-ABL1
inferred← citeshttps://doi.org/10.3390/futurepharmacol4040044openalex-snapshot
Mechanistic Insights into the Mutational Landscape of the Main Protease/3CLPro and Its Impact on Long-Term COVID-19/SARS-CoV-2 Management
inferred← citeshttps://doi.org/10.3390/ijms27062896openalex-snapshot
Assessing the Performance of BioEmu in Understanding Protein Dynamics
inferred← citeshttps://doi.org/10.3390/molecules27165241openalex-snapshot
Identification and Inhibition of the Druggable Allosteric Site of SARS-CoV-2 NSP10/NSP16 Methyltransferase through Computational Approaches
inferred← citeshttps://doi.org/10.3390/molecules29051185openalex-snapshot
Current Trends in Sirtuin Activator and Inhibitor Development
inferred← citeshttps://doi.org/10.34133/hds.0094openalex-snapshot
A Structure-Based Allosteric Modulator Design Paradigm
inferred← citeshttps://doi.org/10.47709/ijmdsa.v2i2.2897openalex-snapshot
Revolutionizing Pharmaceutical Research: Harnessing Machine Learning for a Paradigm Shift in Drug Discovery
inferred← citeshttps://doi.org/10.53846/goediss-9569openalex-snapshot
A Minimal Approach to the Dynamic Regulation of Biomolecular Conformation
Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.