A check on rational drug design: molecular simulation of the allosteric inhibition of HIV-1 reverse transcriptase

The active site of HIV-1 protease.

Medicinal research reviews·2001

A comparison of backpropagation and generalized-regression genetic-neural network models.

Drug design and discovery·1999

Molecular simulation of the primary and secondary structures of the Abeta(1-42)-peptide of Alzheimer's disease.

Medicinal research reviews·1998

Evidence of a butterfly-like configuration of structurally diverse allosteric inhibitors of the HIV-1 reverse transcriptase.

Drug design and discovery·1996

Molecular simulation of the folding patterns of the omega-loop (Tyr181 to Tyr188) of HIV-1 reverse transcriptase.

Drug design and discovery·1996

A hydrophilic omega-loop (Tyr181 to Tyr188) in the nonsubstrate binding area of HIV-1 reverse transcriptase.

Drug design and discovery·1996

Covalent Recruitment of E3 Ligases: A New Path for Rational Design of Protein Degraders.

Medicinal research reviews·2026

Targeting the MicroRNA-Autophagy Axis: Emerging Advances in Cancer Nanotherapeutics.

Medicinal research reviews·2026

The Executioners of Mitochondrial Apoptosis: Structures, Mechanisms, and Therapeutic Advances of BAX, BAK, and BOK.

Medicinal research reviews·2026

Molecular Glue Degraders in Early Development for Cancer Therapy.

Medicinal research reviews·2026

N-Myristoylation: A Central Hub Integrating Tumor Signaling, Metabolism, and Immunity for Precision Therapy.

Medicinal research reviews·2026

AI-Driven Rational Design of Nanotherapeutics for Pancreatic Ductal Adenocarcinoma.

Medicinal research reviews·2026

Large-scale prospective evaluation of co-folding across hundreds of Mac1-ligand complexes and three virtual screens.

eLife·2026

Biocompatible and biostable supramolecular hydrogels from folded peptidomimetics.

Journal of materials chemistry. B·2026

Synthesis, Moleculer Modeling, and Carbonic Anhydrase Inhibitor Effects of Novel 1-(1-benzyl-2-oxoindolin-3-ylidene)-4-(3-sulfamoylphenyl)thiosemicarbazides.

ChemMedChem·2026

FunFOLD5: Combining Localised Templates and Structural Homology for Accurate Predictions of Biologically Relevant Protein-Ligand Interactions.

Bioinformatics (Oxford, England)·2026

Crystal Structure, Photophysical Properties, Third-Order Nonlinear Optical Response, Density Functional Theory, and Molecular Docking Studies of a Non-Centrosymmetric D-π-A Conjugated Dienone.

Journal of fluorescence·2026

Transfer learning-based multimodal prediction for efficient screening of afatinib co-amorphous systems.

International journal of pharmaceutics·2026

Related Experiment Videos

A check on rational drug design: molecular simulation of the allosteric inhibition of HIV-1 reverse transcriptase

Related Concept Videos

The active site of HIV-1 protease.

A comparison of backpropagation and generalized-regression genetic-neural network models.

Molecular simulation of the primary and secondary structures of the Abeta(1-42)-peptide of Alzheimer's disease.

Evidence of a butterfly-like configuration of structurally diverse allosteric inhibitors of the HIV-1 reverse transcriptase.

Molecular simulation of the folding patterns of the omega-loop (Tyr181 to Tyr188) of HIV-1 reverse transcriptase.

A hydrophilic omega-loop (Tyr181 to Tyr188) in the nonsubstrate binding area of HIV-1 reverse transcriptase.

Covalent Recruitment of E3 Ligases: A New Path for Rational Design of Protein Degraders.

Targeting the MicroRNA-Autophagy Axis: Emerging Advances in Cancer Nanotherapeutics.

The Executioners of Mitochondrial Apoptosis: Structures, Mechanisms, and Therapeutic Advances of BAX, BAK, and BOK.

Molecular Glue Degraders in Early Development for Cancer Therapy.

N-Myristoylation: A Central Hub Integrating Tumor Signaling, Metabolism, and Immunity for Precision Therapy.

AI-Driven Rational Design of Nanotherapeutics for Pancreatic Ductal Adenocarcinoma.

Large-scale prospective evaluation of co-folding across hundreds of Mac1-ligand complexes and three virtual screens.

Biocompatible and biostable supramolecular hydrogels from folded peptidomimetics.

Synthesis, Moleculer Modeling, and Carbonic Anhydrase Inhibitor Effects of Novel 1-(1-benzyl-2-oxoindolin-3-ylidene)-4-(3-sulfamoylphenyl)thiosemicarbazides.

FunFOLD5: Combining Localised Templates and Structural Homology for Accurate Predictions of Biologically Relevant Protein-Ligand Interactions.

Crystal Structure, Photophysical Properties, Third-Order Nonlinear Optical Response, Density Functional Theory, and Molecular Docking Studies of a Non-Centrosymmetric D-π-A Conjugated Dienone.

Transfer learning-based multimodal prediction for efficient screening of afatinib co-amorphous systems.

Related Experiment Videos

A check on rational drug design: molecular simulation of the allosteric inhibition of HIV-1 reverse transcriptase

Related Concept Videos

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