scholarly article | Q13442814 |
P819 | ADS bibcode | 2012PLoSO...738086L |
P356 | DOI | 10.1371/JOURNAL.PONE.0038086 |
P932 | PMC publication ID | 3372491 |
P698 | PubMed publication ID | 22701601 |
P5875 | ResearchGate publication ID | 225376706 |
P2093 | author name string | Shu Liu | |
Li-Hua Zhou | |||
Rao Fu | |||
Sheng-Ping Chen | |||
P2860 | cites work | DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases | Q27231136 |
Application of fragment screening by X-ray crystallography to beta-secretase | Q27643875 | ||
2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead | Q27647023 | ||
Application of fragment-based NMR screening, X-ray crystallography, structure-based design, and focused chemical library design to identify novel microM leads for the development of nM BACE-1 (beta-site APP cleaving enzyme 1) inhibitors | Q27658826 | ||
Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine | Q28207735 | ||
Effect of detergent on "promiscuous" inhibitors | Q44523300 | ||
Apo and inhibitor complex structures of BACE (beta-secretase). | Q45081134 | ||
A docking score function for estimating ligand-protein interactions: application to acetylcholinesterase inhibition | Q45104916 | ||
Identification of a small molecule nonpeptide active site beta-secretase inhibitor that displays a nontraditional binding mode for aspartyl proteases | Q45164296 | ||
Insights on the role of (dis)order from protein-protein interaction linear free-energy relationships | Q45888103 | ||
Fast and accurate predictions of binding free energies using MM-PBSA and MM-GBSA. | Q45944528 | ||
Surflex-Dock 2.1: robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search | Q46358770 | ||
Evaluation of binary QSAR models derived from LUDI and MOE scoring functions for structure based virtual screening. | Q46903422 | ||
Impact of ligand protonation on virtual screening against beta-secretase (BACE1). | Q46943882 | ||
Chelate effect in cyclodextrin dimers: a computational (MD, MM/PBSA, and MM/GBSA) study | Q46959553 | ||
Principal component and linear discriminant analyses of free amino acids and biogenic amines in hungarian wines | Q47303543 | ||
Comparison of ranking methods for virtual screening in lead-discovery programs | Q48017793 | ||
Comparative assessment of scoring functions on a diverse test set. | Q48026800 | ||
Combined SVM-based and docking-based virtual screening for retrieving novel inhibitors of c-Met | Q48057713 | ||
Chris Lipinski discusses life and chemistry after the Rule of Five. | Q48705443 | ||
In silico discovery of beta-secretase inhibitors. | Q51943590 | ||
Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations. | Q52069951 | ||
Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins. | Q52132563 | ||
A general and fast scoring function for protein-ligand interactions: a simplified potential approach. | Q52222006 | ||
A fast flexible docking method using an incremental construction algorithm. | Q52298930 | ||
General and targeted statistical potentials for protein-ligand interactions. | Q52981145 | ||
Virtual screening using protein-ligand docking: avoiding artificial enrichment. | Q53639582 | ||
Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes. | Q53678858 | ||
Ensemble docking into flexible active sites. Critical evaluation of FlexE against JNK-3 and beta-secretase. | Q53746377 | ||
Automated docking with grid-based energy evaluation | Q56005218 | ||
In Silico Binding Free Energy Predictability by Using the Linear Interaction Energy (LIE) Method: Bromobenzimidazole CK2 Inhibitors as a Case Study | Q56979687 | ||
Principles of docking: An overview of search algorithms and a guide to scoring functions | Q57808017 | ||
Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling | Q57976077 | ||
A New Concept for Multidimensional Selection of Ligand Conformations (MultiSelect) and Multidimensional Scoring (MultiScore) of Protein−Ligand Binding Affinities | Q62648697 | ||
Scoring noncovalent protein-ligand interactions: a continuous differentiable function tuned to compute binding affinities | Q71851460 | ||
Discovering severe acute respiratory syndrome coronavirus 3CL protease inhibitors: virtual screening, surface plasmon resonance, and fluorescence resonance energy transfer assays | Q79340566 | ||
Principal component analysis of trace elements in Serbian wheat | Q81525549 | ||
LigScore: a novel scoring function for predicting binding affinities | Q81552453 | ||
Principal component analysis of measured quantities during degradation of hydroperoxides in oxidized vegetable oils | Q93921065 | ||
Principles of docking: An overview of search algorithms and a guide to scoring functions | Q28217048 | ||
Development and validation of a genetic algorithm for flexible docking | Q28236574 | ||
Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy | Q28251042 | ||
A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking | Q28276262 | ||
Automated docking of flexible ligands: applications of AutoDock | Q28285420 | ||
Prediction of binding constants of protein ligands: a fast method for the prioritization of hits obtained from de novo design or 3D database search programs | Q28285760 | ||
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility | Q29547658 | ||
Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening | Q29617343 | ||
Evaluation of PMF scoring in docking weak ligands to the FK506 binding protein | Q30737221 | ||
Improving structure-based virtual screening by multivariate analysis of scoring data | Q30885875 | ||
How does consensus scoring work for virtual library screening? An idealized computer experiment | Q31017163 | ||
Virtual screening using binary kernel discrimination: analysis of pesticide data | Q31035063 | ||
A specific mechanism of nonspecific inhibition | Q31166009 | ||
Evaluation and application of multiple scoring functions for a virtual screening experiment | Q33209809 | ||
Virtual screening for beta-secretase (BACE1) inhibitors reveals the importance of protonation states at Asp32 and Asp228. | Q33215820 | ||
Scoring functions and enrichment: a case study on Hsp90. | Q33270545 | ||
Protein thermostability calculations using alchemical free energy simulations | Q33581606 | ||
The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure | Q34326042 | ||
Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming | Q34447822 | ||
Further development and validation of empirical scoring functions for structure-based binding affinity prediction | Q34526566 | ||
Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations | Q34531578 | ||
Docking-based virtual screening for ligands of G protein-coupled receptors: not only crystal structures but also in silico models. | Q34561020 | ||
Structure-based virtual screening: an overview | Q35053155 | ||
Evaluation of several two-step scoring functions based on linear interaction energy, effective ligand size, and empirical pair potentials for prediction of protein-ligand binding geometry and free energy | Q35243615 | ||
Surflex-Dock: Docking benchmarks and real-world application | Q36098724 | ||
beta-Secretase as a therapeutic target for Alzheimer's disease | Q37215845 | ||
Docking-based virtual screening: recent developments. | Q37411223 | ||
Beta-secretase as a target for Alzheimer's disease drug discovery: an overview of in vitro methods for characterization of inhibitors | Q37866692 | ||
The β-secretase enzyme BACE1 as a therapeutic target for Alzheimer's disease | Q37884646 | ||
Free energy via molecular simulation: applications to chemical and biomolecular systems | Q38648060 | ||
The transcriptionally active amyloid precursor protein (APP) intracellular domain is preferentially produced from the 695 isoform of APP in a {beta}-secretase-dependent pathway | Q39641837 | ||
Homophilic interactions of the amyloid precursor protein (APP) ectodomain are regulated by the loop region and affect beta-secretase cleavage of APP. | Q40027243 | ||
Prediction of the binding free energies of new TIBO-like HIV-1 reverse transcriptase inhibitors using a combination of PROFEC, PB/SA, CMC/MD, and free energy calculations | Q41612429 | ||
Niemann-Pick type C cells show cholesterol dependent decrease of APP expression at the cell surface and its increased processing through the beta-secretase pathway | Q41899989 | ||
Derivation of class II force fields. VIII. Derivation of a general quantum mechanical force field for organic compounds | Q44239882 | ||
Protein-based virtual screening of chemical databases. II. Are homology models of G-Protein Coupled Receptors suitable targets? | Q44242205 | ||
Comparative evaluation of 11 scoring functions for molecular docking | Q44457437 | ||
P275 | copyright license | Creative Commons Attribution 4.0 International | Q20007257 |
P6216 | copyright status | copyrighted | Q50423863 |
P433 | issue | 6 | |
P407 | language of work or name | English | Q1860 |
P921 | main subject | principal component analysis | Q2873 |
virtual screening | Q4112105 | ||
P304 | page(s) | e38086 | |
P577 | publication date | 2012-01-01 | |
P1433 | published in | PLOS One | Q564954 |
P1476 | title | Application of consensus scoring and principal component analysis for virtual screening against β-secretase (BACE-1) | |
P478 | volume | 7 |
Q52654613 | Changing paradigm from one target one ligand towards multi target directed ligand design for key drug targets of Alzheimer disease: An important role of Insilco methods in multi target directed ligands design. |
Q30607323 | Docking challenge: protein sampling and molecular docking performance |
Q57492456 | Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges |
Q30585969 | Enhanced ranking of PknB Inhibitors using data fusion methods |
Q42056130 | Evaluation of 11 scoring functions performance on matrix metalloproteinases |
Q64121450 | Exponential consensus ranking improves the outcome in docking and receptor ensemble docking |
Q48875877 | Fusing Docking Scoring Functions Improves the Virtual Screening Performance for Discovering Parkinson's Disease Dual Target Ligands. |
Q64059641 | Hybrid approach to sieve out natural compounds against dual targets in Alzheimer's Disease |
Q90193662 | Key Topics in Molecular Docking for Drug Design |
Q37563518 | Prediction of N-Methyl-D-Aspartate Receptor GluN1-Ligand Binding Affinity by a Novel SVM-Pose/SVM-Score Combinatorial Ensemble Docking Scheme |
Q40166866 | Repositioning FDA Drugs as Potential Cruzain Inhibitors from Trypanosoma cruzi: Virtual Screening, In Vitro and In Vivo Studies. |
Q64949997 | Rescoring and Linearly Combining: A Highly Effective Consensus Strategy for Virtual Screening Campaigns. |
Q38995015 | Targeting of AMP-activated protein kinase: prospects for computer-aided drug design |
Q27902311 | vSDC: a method to improve early recognition in virtual screening when limited experimental resources are available |
Search more.