EDITORIAL
Published on 13 Apr 2021
Editorial: Molecular Dynamics and Machine Learning in Drug Discovery
doi 10.3389/fmolb.2021.673773
- 3,307 views
- 8 citations
- Frontiers in Molecular Biosciences
- Biological Modeling and Simulation
- Research Topics
- Molecular Dynamics and Machine Learning in Drug Discovery
Molecular Dynamics and Machine Learning in Drug Discovery
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Articles
ORIGINAL RESEARCH
Published on 17 Dec 2020
RASPD+: Fast Protein-Ligand Binding Free Energy Prediction Using Simplified Physicochemical Features
doi 10.3389/fmolb.2020.601065
- 8,156 views
- 22 citations
METHODS
Published on 14 Dec 2020
Hierarchical Graph Representation of Pharmacophore Models
doi 10.3389/fmolb.2020.599059
- 3,546 views
- 2 citations
REVIEW
Published on 25 Nov 2020
Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery
doi 10.3389/fmolb.2020.604770
- 21,925 views
- 90 citations
ORIGINAL RESEARCH
Published on 04 Sep 2020
Hybrid MM/CG Webserver: Automatic Set Up of Molecular Mechanics/Coarse-Grained Simulations for Human G Protein-Coupled Receptor/Ligand Complexes
doi 10.3389/fmolb.2020.576689
- 8,766 views
- 7 citations
ORIGINAL RESEARCH
Published on 30 Jun 2020
Time-Lagged t-Distributed Stochastic Neighbor Embedding (t-SNE) of Molecular Simulation Trajectories
doi 10.3389/fmolb.2020.00132
- 5,973 views
- 43 citations
ORIGINAL RESEARCH
Published on 24 Jun 2020
An Analysis of Proteochemometric and Conformal Prediction Machine Learning Protein-Ligand Binding Affinity Models
doi 10.3389/fmolb.2020.00093
- 4,055 views
- 14 citations
PERSPECTIVE
Published on 17 Jun 2020
Recent Developments in Linear Interaction Energy Based Binding Free Energy Calculations
doi 10.3389/fmolb.2020.00114
- 8,199 views
- 22 citations
ORIGINAL RESEARCH
Published on 05 Jun 2020
On Calculating Free Energy Differences Using Ensembles of Transition Paths
doi 10.3389/fmolb.2020.00106
- 24,348 views
- 36 citations
