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Molecular Informatics|October 11, 2021
Development of a Novel Pharmacophore Model Guided by the Ensemble of Waters and Small Molecule Fragments Bound to SARS-CoV-2 Main ProteasePawan Kumar, Debasisa MohantyMolecular Informatics|May 10, 2019
Predicting pKa for Small Molecules on Public and In-house Datasets Using Fast Prediction Methods Combined with Data FusionTuomo Kalliokoski, Kai SinervoMolecular Informatics|November 21, 2022
A machine learning strategy with clustering under sampling of majority instances for predicting drug target interactionsTanya Liyaqat, Tanvir AhmadMolecular Informatics|April 25, 2020
PyRod Enables Rational Homology Model-based Virtual Screening Against MCHR1David Schaller, Gerhard WolberMolecular Informatics|April 30, 2020
Parallel Generative Topographic Mapping: An Efficient Approach for Big Data HandlingArkadii Lin, Igor I Baskin, Gilles Marcou, et al.Molecular Informatics|August 25, 2021
Developing a Generative Model Utilizing Self-attention Networks: Application to Materials/Drug DiscoveryMasakazu KondoMolecular Informatics|August 3, 2021
Ambit-SLN: an Open Source Software Library for Processing of Chemical Objects via SLN Linear NotationNikolay Kochev, Nina Jeliazkova, Gergana TanchevaMolecular Informatics|July 28, 2016
Wavelet Approximation of GRID Fields: Application to Quantitative Structure-Activity RelationshipsRichard L Martin, Eleanor Gardiner, Valerie J Gillet, et al.Molecular Informatics|July 28, 2016
3D-QSAR Studies on C24-Monoalkylated Vitamin D3 26,23-Lactones and their C2α-Modified Derivatives with Inhibitory Activity to Vitamin D ReceptorJinhu Wang, Ke Tang, Qianqian Hou, et al.Pageof 101