Journal of chemical information and modeling
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
Inhaltsverzeichnis
- 4109
-
New Trends in Virtual ScreeningWalters, W. Patrick / Wang, Renxiao et al. | 2020
- 4112
-
Current Trends, Overlooked Issues, and Unmet Challenges in Virtual ScreeningStumpfe, Dagmar / Bajorath, Jürgen et al. | 2020
- 4116
-
Biased Diversity for Effective Virtual ScreeningMartin, Eric J. / Jansen, Johanna M. et al. | 2020
- 4120
-
Virtual Screening: Is Bigger Always Better? Or Can Small Be Beautiful?Clark, David E. et al. | 2020
- 4124
-
DIA-DB: A Database and Web Server for the Prediction of Diabetes DrugsPérez-Sánchez, Horacio / den-Haan, Helena / Peña-García, Jorge et al. | 2020
- 4131
-
cando.py: Open Source Software for Predictive Bioanalytics of Large Scale Drug–Protein–Disease DataMangione, William / Falls, Zackary / Chopra, Gaurav et al. | 2020
- 4137
-
DUBS: A Framework for Developing Directory of Useful Benchmarking Sets for Virtual ScreeningFine, Jonathan / Muhoberac, Matthew / Fraux, Guillaume et al. | 2020
- 4144
-
Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug DiscoveryYan, Xin Cindy / Sanders, John M. / Gao, Ying-Duo et al. | 2020
- 4153
-
Rigorous Free Energy Simulations in Virtual ScreeningCournia, Zoe / Allen, Bryce K. / Beuming, Thijs et al. | 2020
- 4170
-
Combining Docking Pose Rank and Structure with Deep Learning Improves Protein–Ligand Binding Mode Prediction over a Baseline Docking ApproachMorrone, Joseph A. / Weber, Jeffrey K. / Huynh, Tien et al. | 2020
- 4180
-
Deep Learning-Based Imbalanced Data Classification for Drug DiscoveryKorkmaz, Selçuk et al. | 2020
- 4191
-
Predicting Binding from Screening Assays with Transformer Network EmbeddingsMorris, Paul / St. Clair, Rachel / Hahn, William Edward et al. | 2020
- 4200
-
Three-Dimensional Convolutional Neural Networks and a Cross-Docked Data Set for Structure-Based Drug DesignFrancoeur, Paul G. / Masuda, Tomohide / Sunseri, Jocelyn et al. | 2020
- 4216
-
Improving Docking-Based Virtual Screening Ability by Integrating Multiple Energy Auxiliary Terms from Molecular Docking ScoringYe, Wen-Ling / Shen, Chao / Xiong, Guo-Li et al. | 2020
- 4231
-
Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual ScreeningVazquez, Javier / Deplano, Alessandro / Herrero, Albert et al. | 2020
- 4246
-
Emulating Docking Results Using a Deep Neural Network: A New Perspective for Virtual ScreeningJastrzębski, Stanisław / Szymczak, Maciej / Pocha, Agnieszka et al. | 2020
- 4263
-
LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual ScreeningTran-Nguyen, Viet-Khoa / Jacquemard, Célien / Rognan, Didier et al. | 2020
- 4274
-
Virtual Screening in the Cloud: How Big Is Big Enough?Grebner, Christoph / Malmerberg, Erik / Shewmaker, Andrew et al. | 2020
- 4283
-
Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase InhibitorsBurggraaff, Lindsey / Lenselink, Eelke B. / Jespers, Willem et al. | 2020
- 4296
-
Structure- and Ligand-Based Virtual Screening on DUD‑E+: Performance Dependence on Approximations to the Binding PocketCleves, Ann E. / Jain, Ajay N. et al. | 2020
- 4311
-
Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and OptimizationGhanakota, Phani / Bos, Pieter H. / Konze, Kyle D. et al. | 2020
- 4326
-
AutoPH4: An Automated Method for Generating Pharmacophore Models from Protein Binding PocketsJiang, Siduo / Feher, Miklos / Williams, Chris et al. | 2020
- 4339
-
Fragment-Based Computational Method for Designing GPCR LigandsLi, Yan / Sun, Yaping / Song, Yunpeng et al. | 2020
- 4350
-
Discovery of Targeted Covalent Natural Products against PLK1 by Herb-Based ScreeningLiang, Hao / Liu, Hongbo / Kuang, Yi et al. | 2020
- 4359
-
Prediction of the Favorable Hydration Sites in a Protein Binding Pocket and Its Application to Scoring Function FormulationLi, Yan / Gao, Yingduo / Holloway, M. Katharine et al. | 2020
- 4376
-
Ranking Molecules with Vanishing Kernels and a Single Parameter: Active Applicability Domain IncludedBerenger, Francois / Yamanishi, Yoshihiro et al. | 2020
- 4388
-
Cov_FB3D: A De Novo Covalent Drug Design Protocol Integrating the BA-SAMP Strategy and Machine-Learning-Based Synthetic Tractability EvaluationWei, Lin / Wen, Wuqiang / Rao, Li et al. | 2020
- 4403
-
Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2Cutrona, Kara J. / Newton, Ana S. / Krimmer, Stefan G. et al. | 2020