Synonyms were used for: Chemoinformatik
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Used synonyms:
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An Attempt to Boost Molecular Descriptors with Quantum-Derived Features in Prediction of Maximum Emission Wavelengths of Chromophores
Free accessChemRxiv | 2021|Keywords: Chemoinformatics - Computational Chemistry -
D3R Grand Challenge 4: Blind Prediction of Protein-Ligand Poses, Affinity Rankings, and Relative Binding Free Energies
Free accessChemRxiv | 2019|Keywords: Chemoinformatics - Computational Chemistry, Computational Chemistry and Modeling -
Fast and Automatic Estimation of Transition State Structures Using Tight Binding Quantum Chemical Calculations
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Transformer Neural Network for Structure Constrained Molecular Optimization
Free accessChemRxiv | 2021|Keywords: Chemoinformatics - Computational Chemistry -
Virtual Screening of Leishmanial Pyridoxal Kinase Enzyme Inhibitors by Repurposed Anti-Trypanosomal Libraries Reveals Two Core Scaffolds
Free accessChemRxiv | 2020|Keywords: Chemoinformatics - Computational Chemistry -
Docking Studies of Usnic Acid and Sodium Usnate on SARS CoV-2 Main Protease and Spike Protein RBD
Free accessChemRxiv | 2020|Keywords: Chemoinformatics - Computational Chemistry -
BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation
Free accessChemRxiv | 2019|Keywords: Chemoinformatics - Computational Chemistry, Computational Chemistry and Modeling -
Strong Binding of Noble Gases to [B12X11]˗: A Theoretical Study
Free accessChemRxiv | 2021|Keywords: Computational Chemistry and Modeling -
Combined Graph/relational Database Management System for Calculated Chemical Reaction Pathway Data
Free accessChemRxiv | 2020|Keywords: Chemoinformatics - Computational Chemistry -
Two Simple and Reliable Metrics of Molecular Planarity: Molecular Planarity Parameter (MPP) and Span of Deviation from Plane (SDP)
Free accessChemRxiv | 2021|Keywords: Chemoinformatics - Computational Chemistry, Computational Chemistry and Modeling -
TMtopo Dataset — Quantum Geometries and Density Topology for 1.1k Transition Metal Complexes
Free accessChemRxiv | 2021|Keywords: Chemoinformatics - Computational Chemistry -
Computationally Augmented Retrosynthesis: Total Synthesis of Paspaline A and Emindole PB
Free accessChemRxiv | 2018|Keywords: Computational Chemistry -
Rapid Identification of Potential Inhibitors of SARS-CoV-2 Main Protease by Deep Docking of 1.3 Billion Compounds
Free accessChemRxiv | 2020|Keywords: Chemoinformatics - Computational Chemistry -
Machine Learning Boosted Docking (HASTEN): An Open-Source Tool To Accelerate Structure-based Virtual Screening Campaigns
Free accessChemRxiv | 2021|Keywords: Chemoinformatics - Computational Chemistry, Computational Chemistry and Modeling -
Hilbert-Curve Assisted Structure Embedding Method
Free accessChemRxiv | 2020|Keywords: Chemoinformatics - Computational Chemistry -
The Limited Predictive Power of the Pauling Rules
Free accessChemRxiv | 2019|Keywords: Chemoinformatics - Computational Chemistry, Computational Chemistry and Modeling -
D3R Grand Challenge 4: Ligand Similarity and MM-GBSA-Based Pose Prediction and Affinity Ranking for BACE-1 Inhibitors
Free accessChemRxiv | 2019|Keywords: Chemoinformatics - Computational Chemistry, Computational Chemistry and Modeling -
The Devil in the Details: What Everybody Should Know When Running DFT Calculations
Free accessChemRxiv | 2019|Keywords: Computational Chemistry, Computational Chemistry and Modeling, Computational Chemistry Laboratory -
Practical Notes on Building Molecular Graph Generative Models
Free accessChemRxiv | 2020|Keywords: Chemoinformatics - Computational Chemistry -
Graph Networks for Molecular Design
Free accessChemRxiv | 2020|Keywords: Chemoinformatics - Computational Chemistry
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