| Rank |
Title |
Year |
PubWeight™‹?› |
|
1
|
Associating Drugs, Targets and Clinical Outcomes into an Integrated Network Affords a New Platform for Computer-Aided Drug Repurposing.
|
2011
|
1.35
|
|
2
|
Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration.
|
2012
|
1.32
|
|
3
|
Comparing the Chemical Structure and Protein Content of ChEMBL, DrugBank, Human Metabolome Database and the Therapeutic Target Database.
|
2013
|
1.29
|
|
4
|
Best Practices for QSAR Model Development, Validation, and Exploitation.
|
2010
|
1.18
|
|
5
|
Improving tRNAscan-SE Annotation Results via Ensemble Classifiers.
|
2015
|
1.08
|
|
6
|
Predictivity of Simulated ADME AutoQSAR Models over Time.
|
2011
|
1.07
|
|
7
|
Hybrid Steered Molecular Dynamics-Docking: An Efficient Solution to the Problem of Ranking Inhibitor Affinities Against a Flexible Drug Target.
|
2011
|
1.00
|
|
8
|
Annotating Human P-Glycoprotein Bioassay Data.
|
2012
|
0.98
|
|
9
|
Deep Learning in Drug Discovery.
|
2015
|
0.96
|
|
10
|
Free Energy Calculations by the Molecular Mechanics Poisson-Boltzmann Surface Area Method.
|
2012
|
0.96
|
|
11
|
Redefining Cheminformatics with Intuitive Collaborative Mobile Apps.
|
2012
|
0.96
|
|
12
|
Text Mining for Drugs and Chemical Compounds: Methods, Tools and Applications.
|
2011
|
0.93
|
|
13
|
Prediction of Cytochrome P450 Profiles of Environmental Chemicals with QSAR Models Built from Drug-like Molecules.
|
2012
|
0.93
|
|
14
|
Drug-Like Protein-Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical Biology.
|
2014
|
0.90
|
|
15
|
Transporter-mediated Efflux Influences CNS Side Effects: ABCB1, from Antitarget to Target.
|
2010
|
0.90
|
|
16
|
PharmaTrek: A Semantic Web Explorer for Open Innovation in Multitarget Drug Discovery.
|
2012
|
0.89
|
|
17
|
Improving AutoDock Vina Using Random Forest: The Growing Accuracy of Binding Affinity Prediction by the Effective Exploitation of Larger Data Sets.
|
2015
|
0.88
|
|
18
|
Structural Effects of Some Relevant Missense Mutations on the MECP2-DNA Binding: A MD Study Analyzed by Rescore+, a Versatile Rescoring Tool of the VEGA ZZ Program.
|
2016
|
0.87
|
|
19
|
ISIDA Property-Labelled Fragment Descriptors.
|
2010
|
0.87
|
|
20
|
PseDNA-Pro: DNA-Binding Protein Identification by Combining Chou's PseAAC and Physicochemical Distance Transformation.
|
2014
|
0.86
|
|
21
|
Protein Remote Homology Detection by Combining Chou's Pseudo Amino Acid Composition and Profile-Based Protein Representation.
|
2013
|
0.86
|
|
22
|
Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules.
|
2013
|
0.86
|
|
23
|
Information Theory and Voting Based Consensus Clustering for Combining Multiple Clusterings of Chemical Structures.
|
2013
|
0.85
|
|
24
|
Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison.
|
2012
|
0.85
|
|
25
|
Molecular Modelling of G Protein-Coupled Receptors Through the Web.
|
2012
|
0.85
|
|
26
|
Using Graph Indices for the Analysis and Comparison of Chemical Datasets.
|
2013
|
0.84
|
|
27
|
Activity Landscapes, Information Theory, and Structure - Activity Relationships.
|
2013
|
0.83
|
|
28
|
An In Silico Classification Model for Putative ABCC2 Substrates.
|
2012
|
0.83
|
|
29
|
Visual Interpretation of Kernel-Based Prediction Models.
|
2011
|
0.83
|
|
30
|
The Calculation of Molecular Structural Similarity: Principles and Practice.
|
2014
|
0.83
|
|
31
|
A Large-Scale Empirical Evaluation of Cross-Validation and External Test Set Validation in (Q)SAR.
|
2013
|
0.83
|
|
32
|
Ring-System-Based Exhaustive Structure Generation for Inverse-QSPR/QSAR.
|
2014
|
0.83
|
|
33
|
Combination Rules for Group Fusion in Similarity-Based Virtual Screening.
|
2010
|
0.82
|
|
34
|
Pred-hERG: A Novel web-Accessible Computational Tool for Predicting Cardiac Toxicity.
|
2015
|
0.82
|
|
35
|
Automated QSAR with a Hierarchy of Global and Local Models.
|
2011
|
0.81
|
|
36
|
In Silico Receptorome Screening of Antipsychotic Drugs.
|
2010
|
0.81
|
|
37
|
BCRP Inhibition: from Data Collection to Ligand-Based Modeling.
|
2014
|
0.81
|
|
38
|
Free Energy Calculations of Mutations Involving a Tightly Bound Water Molecule and Ligand Substitutions in a Ligand-Protein Complex.
|
2010
|
0.81
|
|
39
|
Multi-iPPseEvo: A Multi-label Classifier for Identifying Human Phosphorylated Proteins by Incorporating Evolutionary Information into Chou's General PseAAC via Grey System Theory.
|
2016
|
0.81
|
|
40
|
Taking Open Innovation to the Molecular Level - Strengths and Limitations.
|
2012
|
0.81
|
|
41
|
Probing the Selectivity of Monoamine Transporter Substrates by Means of Molecular Modeling.
|
2013
|
0.81
|
|
42
|
Exhaustive Structure Generation for Inverse-QSPR/QSAR.
|
2010
|
0.81
|
|
43
|
Applicability Domain Dependent Predictive Uncertainty in QSAR Regressions.
|
2013
|
0.80
|
|
44
|
Identification of Similar Binding Sites to Detect Distant Polypharmacology.
|
2013
|
0.80
|
|
45
|
Modeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM).
|
2013
|
0.80
|
|
46
|
Classification of the Toxicity of Some Organic Compounds to Tadpoles (Rana Temporaria) Through Integrating Multiple Classifiers.
|
2011
|
0.80
|
|
47
|
MassCascade: Visual Programming for LC-MS Data Processing in Metabolomics.
|
2014
|
0.80
|
|
48
|
Application of GQSAR for Scaffold Hopping and Lead Optimization in Multitarget Inhibitors.
|
2012
|
0.80
|
|
49
|
Graph-Based Consensus Clustering for Combining Multiple Clusterings of Chemical Structures.
|
2013
|
0.80
|
|
50
|
Estimation of Acid Dissociation Constants Using Graph Kernels.
|
2010
|
0.80
|