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References from In-silico study to identify a potential KRAS G12D targeting compound using MRTX1133 as the lead molecule. Local targets link to admitted publications; unresolved targets remain external evidence.
ras oncogenes in human cancer: a review
1989 · External reference
RAS: target for cancer therapy
10.1080/07357900802087275 · 2008 · External reference
Function and regulation of ras
10.1146/annurev.bi.62.070193.004223 · 1993 · External reference
RAS mutations and oncogenesis: Not all RAS mutations are created equally
10.3389/fgene.2011.00100 · 2012 · External reference
Ras activation revisited: role of GEF and GAP systems
10.1515/hsz-2014-0257 · 2015 · External reference
Drugging an undruggable pocket on KRAS
10.1073/pnas.1904529116 · 2019 · External reference
The complex journey of targeting RAS in oncology
10.1186/s12885-025-14033-y · 2025 · External reference
Next batter up! Targeting cancers with KRAS-G12D mutations
10.1016/j.trecan.2023.07.010 · 2023 · External reference
Direct attack on RAS: intramolecular communication and mutation-specific effects
10.1158/1078-0432.ccr-14-2148 · 2015 · External reference
KRAS mutation: from undruggable to druggable in cancer
10.1038/s41392-021-00780-4 · 2021 · External reference
KRAS: from undruggable to a druggable cancer target
10.1016/j.ctrv.2020.102070 · 2020 · External reference
Discovery of a covalent inhibitor of KRASG12C (AMG 510) for the treatment of solid tumors
10.1021/acs.jmedchem.9b01180 · 2020 · External reference
Identification of the clinical development candidate MRTX849, a Covalent KRASG12C inhibitor for the treatment of cancer
10.1021/acs.jmedchem.9b02052 · 2020 · External reference
Glimmers of hope for targeting oncogenic KRAS-G12D
2023 · External reference
KRAS G12D targeted therapies for pancreatic cancer: has the fortress been conquered?
10.3389/fonc.2022.1013902 · 2022 · External reference
Identification of MRTX1133, a noncovalent, potent, and selective KRASG12D inhibitor
10.1021/acs.jmedchem.1c01688 · 2022 · External reference
Molecular docking and prediction of ADME/drug-likeness properties of potentially active antidiabetic compounds isolated from aqueous-methanol extracts of gymnema sylvestre and combretum micranthum
10.5114/bta.2021.103765 · 2021 · External reference
Pharmer: efficient and exact pharmacophore search
10.1021/ci200097m · 2011 · External reference
Unveiling the dynamics of KRAS4b on lipid model membranes
10.1007/s00232-021-00176-z · 2021 · External reference
High-Affinity interaction of the K-Ras4B hypervariable region with the ras active site
10.1016/j.bpj.2015.09.034 · 2015 · External reference
Identification of novel human nicotinamide N-methyltransferase inhibitors: a structure-based pharmacophore modeling and molecular dynamics approach
10.1080/07391102.2023.2183714 · 2023 · External reference
PubChem 2025 update
10.1093/nar/gkae1059 · 2025 · External reference
UCSF Chimera—a visualization system for exploratory research and analysis
10.1002/jcc.20084 · 2004 · External reference
AlphaFold protein structure database in 2024: providing structure coverage for over 214 million protein sequences
10.1093/nar/gkad1011 · 2024 · External reference
AlphaFold protein structure database: massively expanding the structural coverage of protein-sequence space with high-accuracy models
10.1093/nar/gkab1061 · 2022 · External reference
Announcing the worldwide protein data bank
10.1038/nsb1203-980 · 2003 · External reference
Highly accurate protein structure prediction with AlphaFold
10.1038/s41586-021-03819-2 · 2021 · External reference
PROCHECK: a program to check the stereochemical quality of protein structures
10.1107/s0021889892009944 · 1993 · External reference
Assessment of protein models with three-dimensional profiles
10.1038/356083a0 · 1992 · External reference
ProSA-web: interactive web service for the recognition of errors in three-dimensional structures of proteins
10.1093/nar/gkm290 · 2007 · External reference
A smoothed backbone-dependent rotamer library for proteins derived from adaptive kernel density estimates and regressions
10.1016/j.str.2011.03.019 · 2011 · External reference
AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility
10.1002/jcc.21256 · 2009 · External reference
An approach to computing electrostatic charges for molecules
10.1002/jcc.540050204 · 1984 · External reference
A brief review and table of semiempirical parameters used in the Hueckel molecular orbital method
10.1021/je60033a020 · 1967 · External reference
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
10.1002/(sici)1096-987x(19981115)19:14<1639::aid-jcc10>3.0.co;2-b · 1998 · External reference
Molecular interaction analysis and visualization of protein-ligand docking using Biovia discovery studio visualizer
2023 · External reference
ZINCPharmer: pharmacophore search of the ZINC database
10.1093/nar/gks378 · 2012 · External reference
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
10.1038/srep42717 · 2017 · External reference
ZINC--a free database of commercially available compounds for virtual screening
10.1021/ci049714+ · 2005 · External reference
A BOILED-Egg to predict gastrointestinal absorption and brain penetration of small molecules
10.1002/cmdc.201600182 · 2016 · External reference
Overview on the rule of five
2010 · External reference
Drug-like property concepts in pharmaceutical design
10.2174/138161209788682479 · 2009 · External reference
GROMACS: high performance molecular simulations through multi-level parallelism from laptops to supercomputers
10.1016/j.softx.2015.06.001 · 2015 · External reference
Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS
10.1063/5.0018516 · 2020 · External reference
A message-passing parallel molecular dynamics implementation
10.1016/0010-4655(95)00042-e · 1995 · External reference
Conformational dynamics and ribosomal interactions of bacillus subtilis Obg in various nucleotide-bound states: insights from molecular dynamics simulation
2024 · External reference
Molecular dynamics simulation study on Bacillus subtilis EngA: the presence of Mg2+ at the active-sites promotes the functionally important conformation
10.1080/07391102.2022.2151513 · 2023 · External reference
CHARMM36m: an improved force field for folded and intrinsically disordered proteins
10.1038/nmeth.4067 · 2017 · External reference
CHARMM : a program for macromolecular energy, minimization, and dynamics calculations
10.1002/jcc.540040211 · 1983 · External reference
CHARMM: the biomolecular simulation program
10.1002/jcc.21287 · 2009 · External reference
A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6
10.1002/jcc.20090 · 2004 · External reference
CHARMM general force field: a force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields
10.1002/jcc.21367 · 2010 · External reference
Automation of the CHARMM general force field (CGenFF) I: bond perception and atom typing
10.1021/ci300363c · 2012 · External reference
Automation of the CHARMM general force field (CGenFF) II: assignment of bonded parameters and partial atomic charges
10.1021/ci3003649 · 2012 · External reference
All-Atom empirical potential for molecular modeling and dynamics studies of proteins
10.1021/jp973084f · 1998 · External reference
Comparison of simple potential functions for simulating liquid water
10.1063/1.445869 · 1983 · External reference
A modified TIP3P water potential for simulation with Ewald summation
10.1063/1.1808117 · 2004 · External reference
Energy minimization and conformation analysis of molecules using steepest descent method
2014 · External reference
LINCS: a linear constraint solver for molecular simulations
10.1002/(sici)1096-987x(199709)18:12<1463::aid-jcc4>3.0.co;2-h · 1997 · External reference
Canonical sampling through velocity rescaling
10.1063/1.2408420 · 2007 · External reference
Polymorphic transitions in single crystals: a new molecular dynamics method
10.1063/1.328693 · 1981 · External reference
Particle mesh Ewald: an N ⋅log( N ) method for Ewald sums in large systems
10.1063/1.464397 · 1993 · External reference
A smooth particle mesh Ewald method
10.1063/1.470117 · 1995 · External reference
Entrance-channel plugging by natural sulfonamide antibiotics yields isoform-selective carbonic anhydrase IX inhibitors: an integrated in silico/in vitro discovery of the lead SB-203207
10.1186/s13065-025-01634-8 · 2025 · External reference
Improving protein-ligand docking results with high-throughput molecular dynamics simulations
10.1021/acs.jcim.0c00057 · 2020 · External reference
VMD: visual molecular dynamics
10.1016/0263-7855(96)00018-5 · 1996 · External reference
Principal components analysis (PCA)
10.1016/0098-3004(93)90090-r · 1993 · External reference
Nucleotide-dependent structural dynamics and domain motion in Coxiella burnetii EngA GTPases: insights from molecular dynamics simulation
10.1016/j.abb.2025.110693 · 2026 · External reference
gmx_MMPBSA: a new tool to perform end-state free energy calculations with GROMACS
10.1021/acs.jctc.1c00645 · 2021 · External reference
Design, Synthesis, antifungal activity and in-silico studies
2024 · External reference
The current understanding of KRAS protein structure and dynamics
10.1016/j.csbj.2019.12.004 · 2020 · External reference
PROCHECK: a program to check the stereochemical quality of protein structures
10.1107/s0021889892009944 · 1993 · External reference
Verification of protein structures: patterns of nonbonded atomic interactions
10.1002/pro.5560020916 · 1993 · External reference
Mutation-Specific and common Phosphotyrosine signatures of KRAS G12D and G13D Alleles
10.1021/acs.jproteome.0c00587 · 2021 · External reference
Novel chromone–hydrazone conjugates: synthesis, in silico evaluation and cytotoxic assessment against hormone dependent breast cancer cell lines
10.1016/j.molstruc.2025.144636 · 2026 · External reference
Pathways for small molecule delivery to the central nervous system across the blood-brain barrier
2014 · External reference
Understanding drug-likeness
10.1002/wcms.52 · 2011 · External reference
The blood-brain barrier: bottleneck in brain drug development
2005 · External reference
Translational aspects of blood-brain barrier transport and central nervous system effects of drugs: from discovery to patients
10.1002/cpt.76 · 2015 · External reference
Molecular docking in modern drug discovery: Principles and recent applications
2019 · External reference
Molecular docking and structure-based drug design strategies
10.3390/molecules200713384 · 2015 · External reference
Characterization of the KRas G12D-inhibitor interactions by differential HDX-MS and molecular dynamics simulations
10.1016/j.csbj.2025.08.008 · 2025 · External reference
A hit prioritization strategy for compound library screening using LiP-MS and molecular dynamics simulations applied to KRas G12D inhibitors
10.1021/acs.analchem.5c03103 · 2025 · External reference
The discovery of some promising putative binders of KRAS G12D receptor using computer-aided drug discovery approach
10.1016/j.imu.2023.101170 · 2023 · External reference
Exploring KRas protein dynamics: an integrated molecular dynamics analysis of KRas wild and mutant variants
10.1021/acsomega.4c02671 · 2024 · External reference
Structural modifications and kinetic effects of KRAS interactions with HRAS and NRAS: an in silico comparative analysis of KRAS mutants
10.3389/fmolb.2024.1436976 · 2024 · External reference
Dynamic conformational equilibria in the active states of KRAS and NRAS
10.1039/d4cb00233d · 2025 · External reference
Characterization of the binding of MRTX1133 as an avenue for the discovery of potential KRASG12D inhibitors for cancer therapy
10.1038/s41598-022-22668-1 · 2022 · External reference
Targeting the untargetable: accelerated discovery of KRAS G12D inhibitors through a deep learning-enhanced in silico pipeline
10.1016/j.insi.2025.100099 · 2025 · External reference
Free energy calculations by the molecular mechanics poisson−boltzmann surface area method
10.1002/minf.201100135 · 2012 · External reference
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
10.1517/17460441.2015.1032936 · 2015 · External reference
