Review



docking simulations in moe  (Accelrys)

 
  • Logo
  • About
  • News
  • Press Release
  • Team
  • Advisors
  • Partners
  • Contact
  • Bioz Stars
  • Bioz vStars
    • 90
      Buy from Supplier

    Structured Review

    Accelrys docking simulations in moe
    (A) Pairwise RMSD matrix table <t>of</t> <t>NDM-1</t> structures superimposed with force realignment method and refine with Gaussian Weights in <t>MOE.</t> PDB codes for structures with hydrolyzed substrate in the active site are highlighted in red. (B) Superposition of the 22 NDM-1 structures. 3S0Z, 4GYU, 4GYQ, 3SPU, and 3Q6X2 are highlighted in thick line and colored as shown in the index panel. (C) The RMSD-residue index 3D waterfall plots of NDM-1 structures compared with 3Q6X structure. (D) Superimposition of the active site among the reported NDM-1 structures (without 3S0Z and NDM-1 mutants 4GYQ and 4GYU) showing the metal chelating residues (Oliver) and conserved water molecules (Red) in the active site of NDM-1 structures. Residues from 3Q6X are highlighted in green.
    Docking Simulations In Moe, supplied by Accelrys, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/result/docking simulations in moe/product/Accelrys
    Average 90 stars, based on 1 article reviews
    docking simulations in moe - by Bioz Stars, 2026-06
    90/100 stars

    Images

    1) Product Images from "Discovery of Novel New Delhi Metallo-β-Lactamases-1 Inhibitors by Multistep Virtual Screening"

    Article Title: Discovery of Novel New Delhi Metallo-β-Lactamases-1 Inhibitors by Multistep Virtual Screening

    Journal: PLoS ONE

    doi: 10.1371/journal.pone.0118290

    (A) Pairwise RMSD matrix table of NDM-1 structures superimposed with force realignment method and refine with Gaussian Weights in MOE. PDB codes for structures with hydrolyzed substrate in the active site are highlighted in red. (B) Superposition of the 22 NDM-1 structures. 3S0Z, 4GYU, 4GYQ, 3SPU, and 3Q6X2 are highlighted in thick line and colored as shown in the index panel. (C) The RMSD-residue index 3D waterfall plots of NDM-1 structures compared with 3Q6X structure. (D) Superimposition of the active site among the reported NDM-1 structures (without 3S0Z and NDM-1 mutants 4GYQ and 4GYU) showing the metal chelating residues (Oliver) and conserved water molecules (Red) in the active site of NDM-1 structures. Residues from 3Q6X are highlighted in green.
    Figure Legend Snippet: (A) Pairwise RMSD matrix table of NDM-1 structures superimposed with force realignment method and refine with Gaussian Weights in MOE. PDB codes for structures with hydrolyzed substrate in the active site are highlighted in red. (B) Superposition of the 22 NDM-1 structures. 3S0Z, 4GYU, 4GYQ, 3SPU, and 3Q6X2 are highlighted in thick line and colored as shown in the index panel. (C) The RMSD-residue index 3D waterfall plots of NDM-1 structures compared with 3Q6X structure. (D) Superimposition of the active site among the reported NDM-1 structures (without 3S0Z and NDM-1 mutants 4GYQ and 4GYU) showing the metal chelating residues (Oliver) and conserved water molecules (Red) in the active site of NDM-1 structures. Residues from 3Q6X are highlighted in green.

    Techniques Used: Residue



    Similar Products

    compute-simulations-dock module molecular modeling program moe 2010  (Chemical Computing Group)
    90
    Chemical Computing Group compute-simulations-dock module molecular modeling program moe 2010
    Compute Simulations Dock Module Molecular Modeling Program Moe 2010, supplied by Chemical Computing Group, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/result/compute-simulations-dock module molecular modeling program moe 2010/product/Chemical Computing Group
    Average 90 stars, based on 1 article reviews
    compute-simulations-dock module molecular modeling program moe 2010 - by Bioz Stars, 2026-06
    90/100 stars
    		  Buy from Supplier
    docking simulations molecular operating environment moe  (Chemical Computing Group)
    90
    Chemical Computing Group docking simulations molecular operating environment moe
    Docking Simulations Molecular Operating Environment Moe, supplied by Chemical Computing Group, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/result/docking simulations molecular operating environment moe/product/Chemical Computing Group
    Average 90 stars, based on 1 article reviews
    docking simulations molecular operating environment moe - by Bioz Stars, 2026-06
    90/100 stars
    		  Buy from Supplier
    docking simulation software molecular operating environment (moe)  (Chemical Computing Group)
    90
    Chemical Computing Group docking simulation software molecular operating environment (moe)
    Docking Simulation Software Molecular Operating Environment (Moe), supplied by Chemical Computing Group, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/result/docking simulation software molecular operating environment (moe)/product/Chemical Computing Group
    Average 90 stars, based on 1 article reviews
    docking simulation software molecular operating environment (moe) - by Bioz Stars, 2026-06
    90/100 stars
    		  Buy from Supplier
    docking simulation asedock of moe  (Chemical Computing Group)
    90
    Chemical Computing Group docking simulation asedock of moe
    Docking Simulation Asedock Of Moe, supplied by Chemical Computing Group, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/result/docking simulation asedock of moe/product/Chemical Computing Group
    Average 90 stars, based on 1 article reviews
    docking simulation asedock of moe - by Bioz Stars, 2026-06
    90/100 stars
    		  Buy from Supplier
    docking simulations moe  (Chemical Computing Group)
    90
    Chemical Computing Group docking simulations moe
    Docking Simulations Moe, supplied by Chemical Computing Group, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/result/docking simulations moe/product/Chemical Computing Group
    Average 90 stars, based on 1 article reviews
    docking simulations moe - by Bioz Stars, 2026-06
    90/100 stars
    		  Buy from Supplier
    docking simulations in moe  (Accelrys)
    90
    Accelrys docking simulations in moe
    (A) Pairwise RMSD matrix table <t>of</t> <t>NDM-1</t> structures superimposed with force realignment method and refine with Gaussian Weights in <t>MOE.</t> PDB codes for structures with hydrolyzed substrate in the active site are highlighted in red. (B) Superposition of the 22 NDM-1 structures. 3S0Z, 4GYU, 4GYQ, 3SPU, and 3Q6X2 are highlighted in thick line and colored as shown in the index panel. (C) The RMSD-residue index 3D waterfall plots of NDM-1 structures compared with 3Q6X structure. (D) Superimposition of the active site among the reported NDM-1 structures (without 3S0Z and NDM-1 mutants 4GYQ and 4GYU) showing the metal chelating residues (Oliver) and conserved water molecules (Red) in the active site of NDM-1 structures. Residues from 3Q6X are highlighted in green.
    Docking Simulations In Moe, supplied by Accelrys, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/result/docking simulations in moe/product/Accelrys
    Average 90 stars, based on 1 article reviews
    docking simulations in moe - by Bioz Stars, 2026-06
    90/100 stars
    		  Buy from Supplier
    docking simulations moe  (Ryoka Systems Inc)
    90
    Ryoka Systems Inc docking simulations moe
    (A) Pairwise RMSD matrix table <t>of</t> <t>NDM-1</t> structures superimposed with force realignment method and refine with Gaussian Weights in <t>MOE.</t> PDB codes for structures with hydrolyzed substrate in the active site are highlighted in red. (B) Superposition of the 22 NDM-1 structures. 3S0Z, 4GYU, 4GYQ, 3SPU, and 3Q6X2 are highlighted in thick line and colored as shown in the index panel. (C) The RMSD-residue index 3D waterfall plots of NDM-1 structures compared with 3Q6X structure. (D) Superimposition of the active site among the reported NDM-1 structures (without 3S0Z and NDM-1 mutants 4GYQ and 4GYU) showing the metal chelating residues (Oliver) and conserved water molecules (Red) in the active site of NDM-1 structures. Residues from 3Q6X are highlighted in green.
    Docking Simulations Moe, supplied by Ryoka Systems Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/result/docking simulations moe/product/Ryoka Systems Inc
    Average 90 stars, based on 1 article reviews
    docking simulations moe - by Bioz Stars, 2026-06
    90/100 stars
    		  Buy from Supplier
    dock simulation in the program moe  (Chemical Computing Group)
    90
    Chemical Computing Group dock simulation in the program moe
    (A) Pairwise RMSD matrix table <t>of</t> <t>NDM-1</t> structures superimposed with force realignment method and refine with Gaussian Weights in <t>MOE.</t> PDB codes for structures with hydrolyzed substrate in the active site are highlighted in red. (B) Superposition of the 22 NDM-1 structures. 3S0Z, 4GYU, 4GYQ, 3SPU, and 3Q6X2 are highlighted in thick line and colored as shown in the index panel. (C) The RMSD-residue index 3D waterfall plots of NDM-1 structures compared with 3Q6X structure. (D) Superimposition of the active site among the reported NDM-1 structures (without 3S0Z and NDM-1 mutants 4GYQ and 4GYU) showing the metal chelating residues (Oliver) and conserved water molecules (Red) in the active site of NDM-1 structures. Residues from 3Q6X are highlighted in green.
    Dock Simulation In The Program Moe, supplied by Chemical Computing Group, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/result/dock simulation in the program moe/product/Chemical Computing Group
    Average 90 stars, based on 1 article reviews
    dock simulation in the program moe - by Bioz Stars, 2026-06
    90/100 stars
    		  Buy from Supplier
    simulations/dock module of the molecular operating environment (moe) software  (Chemical Computing Group)
    90
    Chemical Computing Group simulations/dock module of the molecular operating environment (moe) software
    (A) Pairwise RMSD matrix table <t>of</t> <t>NDM-1</t> structures superimposed with force realignment method and refine with Gaussian Weights in <t>MOE.</t> PDB codes for structures with hydrolyzed substrate in the active site are highlighted in red. (B) Superposition of the 22 NDM-1 structures. 3S0Z, 4GYU, 4GYQ, 3SPU, and 3Q6X2 are highlighted in thick line and colored as shown in the index panel. (C) The RMSD-residue index 3D waterfall plots of NDM-1 structures compared with 3Q6X structure. (D) Superimposition of the active site among the reported NDM-1 structures (without 3S0Z and NDM-1 mutants 4GYQ and 4GYU) showing the metal chelating residues (Oliver) and conserved water molecules (Red) in the active site of NDM-1 structures. Residues from 3Q6X are highlighted in green.
    Simulations/Dock Module Of The Molecular Operating Environment (Moe) Software, supplied by Chemical Computing Group, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/result/simulations/dock module of the molecular operating environment (moe) software/product/Chemical Computing Group
    Average 90 stars, based on 1 article reviews
    simulations/dock module of the molecular operating environment (moe) software - by Bioz Stars, 2026-06
    90/100 stars
    		  Buy from Supplier

    Image Search Results


    (A) Pairwise RMSD matrix table of NDM-1 structures superimposed with force realignment method and refine with Gaussian Weights in MOE. PDB codes for structures with hydrolyzed substrate in the active site are highlighted in red. (B) Superposition of the 22 NDM-1 structures. 3S0Z, 4GYU, 4GYQ, 3SPU, and 3Q6X2 are highlighted in thick line and colored as shown in the index panel. (C) The RMSD-residue index 3D waterfall plots of NDM-1 structures compared with 3Q6X structure. (D) Superimposition of the active site among the reported NDM-1 structures (without 3S0Z and NDM-1 mutants 4GYQ and 4GYU) showing the metal chelating residues (Oliver) and conserved water molecules (Red) in the active site of NDM-1 structures. Residues from 3Q6X are highlighted in green.

    Journal: PLoS ONE

    Article Title: Discovery of Novel New Delhi Metallo-β-Lactamases-1 Inhibitors by Multistep Virtual Screening

    doi: 10.1371/journal.pone.0118290

    Figure Lengend Snippet: (A) Pairwise RMSD matrix table of NDM-1 structures superimposed with force realignment method and refine with Gaussian Weights in MOE. PDB codes for structures with hydrolyzed substrate in the active site are highlighted in red. (B) Superposition of the 22 NDM-1 structures. 3S0Z, 4GYU, 4GYQ, 3SPU, and 3Q6X2 are highlighted in thick line and colored as shown in the index panel. (C) The RMSD-residue index 3D waterfall plots of NDM-1 structures compared with 3Q6X structure. (D) Superimposition of the active site among the reported NDM-1 structures (without 3S0Z and NDM-1 mutants 4GYQ and 4GYU) showing the metal chelating residues (Oliver) and conserved water molecules (Red) in the active site of NDM-1 structures. Residues from 3Q6X are highlighted in green.

    Article Snippet: Hydrolyzed ampicillin, L-captopri, ampicillin and other 9 β-lactams (cefepime, cefotaxime, ceftazidime, cefuroxime, faropenem, imipenem, meropenem, penicillin G, piperacillin) structures downloaded from ZINC database were docked into the NDM-1 active site using different docking simulations in MOE and docking protocols in Discovery Studio (ADS, version 2.5; Accelrys Inc, San Diego, USA) according to the following procedure: the docking box was generated around the active site using the site finder module in MOE ( Figure B.B in ).

    Techniques: Residue